ipconazole_RSS_CONF67_octanol

Title:	ipconazole_RSS_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208005
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_RSS_CONF67_octanol
Cl	5.265097	-1.113417	1.328170
O	-1.298381	0.094260	-2.149896
N	-0.441980	2.244063	-0.282870
N	-0.781202	2.752371	-1.470342
N	-0.483339	4.395003	0.010881
C	-1.383903	-0.011354	-0.741798
C	-2.823415	0.363265	-0.296188
C	-1.288110	-1.515800	-0.432566
C	-3.648259	-0.884473	-0.685396
C	-2.654514	-2.040324	-0.886238
C	-3.038714	0.809715	1.166139
C	-0.269009	0.813484	-0.091139
C	-0.135513	-2.295950	-1.070470
C	-2.756344	-0.236363	2.241258
C	-4.459989	1.346742	1.330166
C	1.221129	-2.017386	-0.485053
C	-0.262495	3.235724	0.588579
C	2.239831	-1.456235	-1.249601
C	1.490389	-2.304517	0.852349
C	3.485295	-1.176038	-0.704177
C	2.726056	-2.032087	1.416736
C	-0.797787	4.043666	-1.247283
C	3.716487	-1.463646	0.630256
H	-3.138889	1.218406	-0.902705
H	-1.217903	-1.631704	0.651802
H	-4.221181	-0.703653	-1.594873
H	-4.381620	-1.127962	0.084371
H	-2.935827	-2.934009	-0.326717
H	-2.608397	-2.334109	-1.937208
H	-2.373623	1.656505	1.358390
H	0.696017	0.533685	-0.513493
H	-0.212122	0.637706	0.982256
H	-0.119025	-2.121373	-2.147182
H	-0.356383	-3.360288	-0.940226
H	-1.314232	1.036546	-2.375875
H	-1.701094	-0.502410	2.312743
H	-3.322345	-1.157509	2.085747
H	-3.041849	0.150714	3.221542
H	-5.212430	0.562011	1.225413
H	-4.684637	2.118810	0.591482
H	-4.594651	1.790876	2.318155
H	0.020452	3.070596	1.616506
H	2.061193	-1.221180	-2.292018
H	0.725194	-2.755059	1.473813
H	4.260772	-0.735391	-1.316373
H	2.912461	-2.263757	2.456884
H	-1.050190	4.752287	-2.020624

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	1.734341
O2	C6	1.414641
O2	H35	0.969134
N3	C12	1.453697
N3	N4	1.335492
N3	C17	1.332302
N4	C22	1.310524
N5	C22	1.343612
N5	C17	1.313939
C6	C7	1.552773
C6	C8	1.538882
C6	C12	1.531895
C7	C9	1.545542
C7	C11	1.544044
C7	H24	1.094830
C8	C10	1.532320
C8	C13	1.531024
C8	H25	1.092802
C9	C10	1.537484
C9	H27	1.090709
C9	H26	1.089993
C10	H29	1.092234
C10	H28	1.091272
C11	C15	1.528177
C11	C14	1.526399
C11	H30	1.093782
C12	H31	1.089929
C12	H32	1.089179
C13	C16	1.503592
C13	H34	1.094789
C13	H33	1.090898
C14	H37	1.092269
C14	H38	1.091924
C14	H36	1.090616
C15	H39	1.092219
C15	H40	1.091884
C15	H41	1.091564
C16	C19	1.394127
C16	C18	1.391825
C17	H42	1.078870
C18	C20	1.388228
C18	H43	1.083418
C19	C21	1.385505
C19	H44	1.083849
C20	C23	1.384514
C20	H45	1.081813
C21	C23	1.386589
C21	H46	1.081816
C22	H47	1.078845

Solvation input


CPCM Dielectric	-0.02304431Eh
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	-1400.16816978	Eh
Nuclear Repulsion	2164.03566580	Eh
Electronic Energy	-3564.20383558	Eh
One Electron Energy	-6212.04740907	Eh
Two Electron Energy	2647.84357350	Eh
Potential Energy	-2795.41293821	Eh
Kinetic Energy	1395.24476843	Eh
Virial Ratio	2.00352870
Dispersion correction	-0.028096337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.82708	39.96151	-0.86557
y	-3.84287	2.91229	-0.93058
z	2.17084	-1.28708	0.88376
μ [Debye]			3.93463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16816978	Eh
Final Single Point Energy	-1400.19626611
CPCM Dielectric	-0.02304431	Eh
Nuclear Repulsion	2164.0356658	Eh
Dispersion correction	-0.028096337	Eh

Report data

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