Cycloprothrin_CONF20_octanol

Title:	Cycloprothrin_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454832
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C26H21Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cycloprothrin_CONF20_octanol
Cl	-3.810329	-2.944883	0.133253
Cl	-5.146343	-0.391658	-0.244062
O	-2.283343	1.150958	0.474534
O	-2.472425	1.542467	-1.718434
O	2.605877	-2.684870	0.591142
O	2.774415	1.229660	0.694858
N	-2.122991	2.886680	3.272630
C	-2.456169	-0.719977	-0.905583
C	-3.774083	-1.398242	-0.672252
C	-3.237364	-1.304636	-2.049550
C	-1.160598	-1.322253	-0.471409
C	-2.430080	0.777483	-0.796983
C	-0.169796	-1.575894	-1.415959
C	-0.871160	-1.544428	0.868932
C	1.075841	-2.035189	-1.032974
C	0.373971	-2.006450	1.268428
C	-1.900705	2.505913	0.698845
C	1.365840	-2.245388	0.316740
C	-0.479937	2.750169	0.247472
C	-2.037609	2.704797	2.142109
C	0.523015	1.879743	0.659900
C	-0.192901	3.803191	-0.606868
C	2.960296	-3.044604	1.922730
C	1.819461	2.076917	0.214632
C	1.113679	3.993963	-1.036229
C	2.124599	3.137615	-0.632320
C	3.379624	-1.859484	2.765611
C	3.753910	0.748566	-0.131149
C	3.502406	0.372282	-1.444571
C	5.016046	0.587472	0.423320
C	4.530108	-0.180186	-2.196682
C	6.029771	0.023024	-0.336953
C	5.793225	-0.360893	-1.649856
H	-2.856434	-2.212845	-2.499399
H	-3.729563	-0.631419	-2.740753
H	-0.370763	-1.412059	-2.467931
H	-1.616833	-1.349976	1.628988
H	1.835235	-2.234034	-1.778595
H	0.550441	-2.161093	2.323843
H	-2.586786	3.200587	0.203594
H	0.311737	1.051066	1.325883
H	-0.980129	4.468526	-0.937635
H	2.149509	-3.604963	2.397260
H	3.797794	-3.734218	1.813168
H	1.347827	4.817324	-1.697851
H	3.139917	3.300816	-0.971558
H	4.259571	-1.371966	2.346220
H	3.639901	-2.209088	3.765826
H	2.592126	-1.112756	2.871556
H	2.519811	0.496629	-1.881184
H	5.197327	0.893411	1.446037
H	4.334024	-0.477712	-3.218915
H	7.010805	-0.109333	0.100837
H	6.586080	-0.798413	-2.242073

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C9	1.744205
Cl2	C9	1.754895
O3	C17	1.425703
O3	C12	1.333331
O4	C12	1.198360
O5	C18	1.343924
O5	C23	1.424131
O6	C28	1.368631
O6	C24	1.363964
N7	C20	1.148237
C8	C9	1.500461
C8	C10	1.503580
C8	C11	1.493234
C8	C12	1.501619
C9	C10	1.481141
C10	H35	1.083163
C10	H34	1.082735
C11	C14	1.389118
C11	C13	1.392191
C13	H36	1.083455
C13	C15	1.381753
C14	C16	1.386872
C14	H37	1.082370
C15	C18	1.396428
C15	H38	1.082668
C16	H39	1.081183
C16	C18	1.395208
C17	C19	1.510622
C17	C20	1.463321
C17	H40	1.094784
C19	C21	1.390558
C19	C22	1.386053
C21	H41	1.083918
C21	C24	1.384888
C22	C25	1.388487
C22	H42	1.082500
C23	H44	1.090401
C23	C27	1.513537
C23	H43	1.093872
C24	C26	1.391229
C25	C26	1.385075
C25	H45	1.081893
C26	H46	1.082861
C27	H47	1.089894
C27	H48	1.091053
C27	H49	1.090404
C28	C30	1.387939
C28	C29	1.389216
C29	C31	1.388187
C29	H50	1.082398
C30	H51	1.082780
C30	C32	1.387175
C31	H52	1.082558
C31	C33	1.388214
C32	H53	1.082408
C32	C33	1.388186
C33	H54	1.082018

Solvation input


CPCM Dielectric	-0.03619258Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.55696898	Eh
Nuclear Repulsion	3810.10923632	Eh
Electronic Energy	-6089.66620530	Eh
One Electron Energy	-10703.08067644	Eh
Two Electron Energy	4613.41447114	Eh
Potential Energy	-4552.00410017	Eh
Kinetic Energy	2272.44713119	Eh
Virial Ratio	2.00312871
Dispersion correction	-0.037356094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.98873	-45.21351	1.77522
y	-0.56859	0.08230	-0.48629
z	0.10522	-1.52726	-1.42204
μ [Debye]			5.91212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55696898	Eh
Final Single Point Energy	-2279.59432508
CPCM Dielectric	-0.03619258	Eh
Nuclear Repulsion	3810.10923632	Eh
Dispersion correction	-0.037356094	Eh

Report data

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