bitertanol_RR_CONF10_water

Title:	bitertanol_RR_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210571
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF10_water
O	-4.573976	0.498574	-0.283969
O	-1.251270	-0.596189	-0.696254
N	-2.141494	1.517338	-0.339246
N	-2.264374	2.489190	0.568158
N	-2.179897	3.347258	-1.502068
C	-3.947382	-1.692777	0.629135
C	-3.580324	-0.496232	-0.279509
C	-2.193781	0.120934	0.041572
C	-4.244648	-1.234060	2.059924
C	-5.196205	-2.361119	0.048718
C	-2.819270	-2.725943	0.665044
C	0.076660	-0.483574	-0.413082
C	-2.106971	2.039805	-1.565325
C	0.917608	-1.291917	-1.172580
C	0.616415	0.362837	0.547018
C	-2.278922	3.564022	-0.177017
C	2.853871	-0.389560	-0.031402
C	2.284694	-1.241154	-0.982069
C	1.992651	0.399159	0.726537
C	4.316505	-0.315153	0.149398
C	5.176298	-0.422838	-0.945688
C	4.875998	-0.124160	1.414440
C	6.550907	-0.339924	-0.781514
C	6.250465	-0.038787	1.578360
C	7.094558	-0.145766	0.481111
H	-3.523852	-0.855084	-1.312893
H	-1.982641	0.096596	1.115721
H	-3.407556	-0.703647	2.518644
H	-5.126502	-0.593081	2.127376
H	-4.450496	-2.100251	2.690153
H	-6.047840	-1.681147	0.009639
H	-5.488187	-3.217265	0.659336
H	-5.013933	-2.727394	-0.964143
H	-2.537363	-3.060019	-0.334249
H	-3.152062	-3.604232	1.220294
H	-1.921661	-2.360737	1.166103
H	-4.772354	0.766624	0.620387
H	-2.017782	1.452044	-2.464887
H	0.495279	-1.962864	-1.909823
H	0.004402	1.016444	1.152962
H	-2.357394	4.548627	0.255679
H	2.914540	-1.891057	-1.576120
H	2.392194	1.087144	1.460592
H	4.769644	-0.550932	-1.941032
H	4.234797	-0.059279	2.284603
H	7.197862	-0.417478	-1.645529
H	6.662381	0.105360	2.568572
H	8.166790	-0.078159	0.608842

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.406059
O1	H37	0.963880
O2	C8	1.395342
O2	C12	1.362449
N3	C8	1.448344
N3	N4	1.335282
N3	C13	1.333204
N4	C16	1.307961
N5	C16	1.346311
N5	C13	1.311012
C6	C7	1.546637
C6	C9	1.531648
C6	C10	1.530727
C6	C11	1.530150
C7	C8	1.551286
C7	H26	1.095375
C8	H27	1.094974
C9	H29	1.092278
C9	H28	1.092010
C9	H30	1.090802
C10	H33	1.092368
C10	H32	1.091372
C10	H31	1.090491
C11	H35	1.091075
C11	H36	1.090934
C11	H34	1.090718
C12	C14	1.391923
C12	C15	1.389078
C13	H38	1.078253
C14	C18	1.381230
C14	H39	1.082617
C15	C19	1.388370
C15	H40	1.081171
C16	H41	1.078346
C17	C20	1.475643
C17	C18	1.397477
C17	C19	1.392210
C18	H42	1.082579
C19	H43	1.082495
C20	C21	1.396443
C20	C22	1.396367
C21	C23	1.386859
C21	H44	1.082814
C22	C24	1.386837
C22	H45	1.082835
C23	C25	1.388336
C23	H46	1.082168
C24	C25	1.388486
C24	H47	1.082115
C25	H48	1.081928

Solvation input


CPCM Dielectric	-0.03362036Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77392744	Eh
Nuclear Repulsion	2135.10008156	Eh
Electronic Energy	-3225.87400900	Eh
One Electron Energy	-5722.77444697	Eh
Two Electron Energy	2496.90043797	Eh
Potential Energy	-2176.79395211	Eh
Kinetic Energy	1086.02002467	Eh
Virial Ratio	2.00437736
Dispersion correction	-0.024251781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.11598	14.26755	0.15157
y	-15.88251	14.18595	-1.69656
z	7.85187	-6.88116	0.97071
μ [Debye]			4.98320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77392744	Eh
Final Single Point Energy	-1090.79817922
CPCM Dielectric	-0.03362036	Eh
Nuclear Repulsion	2135.10008156	Eh
Dispersion correction	-0.024251781	Eh

Report data

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