ipconazole_RSR_CONF105_octanol

Title:	ipconazole_RSR_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208211
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF105_octanol
Cl	5.449005	2.933129	-1.273817
O	-2.353978	0.423002	1.892870
N	-0.990731	-2.719790	0.675639
N	0.329848	-2.786057	0.489862
N	-0.699114	-4.402674	-0.665440
C	-1.808383	-0.358987	0.847686
C	-2.701481	-0.403188	-0.406440
C	-0.532369	0.294484	0.284181
C	-2.478562	0.976217	-1.052719
C	-1.077827	1.434080	-0.589190
C	-4.159074	-0.867517	-0.266138
C	-1.592436	-1.718002	1.522435
C	0.486863	0.729109	1.333805
C	-5.088984	0.063494	0.508696
C	-4.740906	-1.140004	-1.652293
C	1.731316	1.287708	0.704183
C	-1.589570	-3.691520	-0.017239
C	2.670720	0.436847	0.124098
C	1.968568	2.657707	0.654853
C	3.813022	0.931196	-0.485388
C	3.105637	3.173392	0.048345
C	0.458046	-3.805673	-0.320810
C	4.020615	2.302001	-0.517983
H	-2.219753	-1.131583	-1.070460
H	-0.049299	-0.435190	-0.372507
H	-3.240257	1.694672	-0.741483
H	-2.549377	0.916367	-2.138550
H	-0.414783	1.644467	-1.427701
H	-1.143818	2.362968	-0.015224
H	-4.149534	-1.826039	0.267447
H	-2.548068	-2.113273	1.869516
H	-0.959452	-1.605294	2.403198
H	0.759252	-0.128126	1.955674
H	0.045582	1.473698	1.999652
H	-2.610036	1.286595	1.551907
H	-5.135945	1.061167	0.067046
H	-6.106322	-0.333064	0.495385
H	-4.800569	0.171072	1.552218
H	-4.120498	-1.835930	-2.221407
H	-4.830739	-0.223310	-2.239857
H	-5.738966	-1.576285	-1.579789
H	-2.657567	-3.846714	-0.011331
H	2.509732	-0.635124	0.151378
H	1.257727	3.343246	1.100409
H	4.533176	0.254324	-0.925357
H	3.272422	4.241980	0.023332
H	1.423136	-4.136162	-0.672485

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	C23	1.734908
O2	C6	1.414776
O2	H35	0.963127
N3	C12	1.443153
N3	C17	1.335270
N3	N4	1.335228
N4	C22	1.308908
N5	C22	1.346922
N5	C17	1.311036
C6	C8	1.540381
C6	C7	1.540263
C6	C12	1.532593
C7	C9	1.539522
C7	C11	1.536185
C7	H24	1.097061
C8	C10	1.535897
C8	C13	1.526251
C8	H25	1.094084
C9	C10	1.544848
C9	H26	1.092348
C9	H27	1.089782
C10	H29	1.093903
C10	H28	1.089491
C11	C15	1.527810
C11	C14	1.527050
C11	H30	1.097073
C12	H31	1.090842
C12	H32	1.090466
C13	C16	1.502371
C13	H33	1.093512
C13	H34	1.092014
C14	H36	1.092068
C14	H37	1.091976
C14	H38	1.087977
C15	H40	1.092533
C15	H39	1.092296
C15	H41	1.091660
C16	C18	1.393895
C16	C19	1.391265
C17	H42	1.079230
C18	C20	1.385896
C18	H43	1.084335
C19	C21	1.388059
C19	H44	1.083411
C20	C23	1.386818
C20	H45	1.081827
C21	C23	1.384642
C21	H46	1.081815
C22	H47	1.079026

Solvation input


CPCM Dielectric	-0.02531662Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1400.16905033	Eh
Nuclear Repulsion	2114.11940738	Eh
Electronic Energy	-3514.28845771	Eh
One Electron Energy	-6112.16939126	Eh
Two Electron Energy	2597.88093355	Eh
Potential Energy	-2795.40904340	Eh
Kinetic Energy	1395.23999307	Eh
Virial Ratio	2.00353277
Dispersion correction	-0.027411095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.79747	42.73380	-2.06367
y	-5.16275	5.83161	0.66886
z	1.70951	-1.31330	0.39621
μ [Debye]			5.60528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16905033	Eh
Final Single Point Energy	-1400.19646143
CPCM Dielectric	-0.02531662	Eh
Nuclear Repulsion	2114.11940738	Eh
Dispersion correction	-0.027411095	Eh

Report data

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