ipconazole_RSR_CONF327_octanol

Title:	ipconazole_RSR_CONF327_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208156
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_CONF327_octanol
Cl	5.437821	2.955064	-1.054623
O	-2.286893	0.222797	2.017581
N	-0.923748	-2.741178	0.288332
N	0.380155	-2.724242	0.001564
N	-0.686612	-4.180606	-1.320296
C	-1.801022	-0.452295	0.875147
C	-2.754505	-0.334892	-0.329061
C	-0.579056	0.329458	0.378545
C	-2.597160	1.129576	-0.767839
C	-1.182868	1.554123	-0.321490
C	-4.196707	-0.847220	-0.149651
C	-1.491340	-1.894868	1.311253
C	0.464578	0.653179	1.445720
C	-5.171486	0.149746	0.477264
C	-4.757528	-1.315415	-1.491073
C	1.709933	1.238015	0.841613
C	-1.545477	-3.615565	-0.506309
C	1.970345	2.603790	0.886168
C	2.627429	0.414734	0.190440
C	3.110332	3.141648	0.304370
C	3.772534	0.931234	-0.394507
C	0.475731	-3.598639	-0.967862
C	4.004475	2.297049	-0.331418
H	-2.301300	-0.951377	-1.115085
H	-0.096693	-0.290826	-0.382117
H	-3.342893	1.763857	-0.288819
H	-2.742351	1.238220	-1.843265
H	-0.564006	1.874108	-1.159977
H	-1.237261	2.401959	0.365122
H	-4.165013	-1.727644	0.505397
H	-2.404879	-2.381435	1.659315
H	-0.802494	-1.886599	2.156191
H	0.733026	-0.257807	1.988078
H	0.049233	1.346003	2.180272
H	-3.092665	-0.206181	2.325208
H	-5.418629	0.956541	-0.215264
H	-6.107896	-0.351008	0.729916
H	-4.798874	0.614509	1.389728
H	-4.792830	-0.494975	-2.211979
H	-5.773858	-1.699888	-1.383989
H	-4.151649	-2.110729	-1.930049
H	-2.605387	-3.810991	-0.449421
H	1.276536	3.268625	1.386487
H	2.445129	-0.653047	0.141085
H	3.295390	4.206440	0.352181
H	4.475946	0.274781	-0.889156
H	1.421061	-3.830827	-1.433459

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	1.735076
O2	C6	1.413144
O2	H35	0.963289
N3	C12	1.443873
N3	N4	1.335173
N3	C17	1.335123
N4	C22	1.309004
N5	C22	1.346825
N5	C17	1.311295
C6	C7	1.540464
C6	C12	1.538541
C6	C8	1.533282
C7	C11	1.540978
C7	C9	1.536864
C7	H24	1.096942
C8	C10	1.534419
C8	C13	1.527360
C8	H25	1.093633
C9	C10	1.542624
C9	H27	1.090608
C9	H26	1.089904
C10	H29	1.092346
C10	H28	1.090156
C11	C14	1.528777
C11	C15	1.527462
C11	H30	1.097834
C12	H31	1.091993
C12	H32	1.090182
C13	C16	1.502627
C13	H33	1.093669
C13	H34	1.091826
C14	H36	1.091601
C14	H37	1.091536
C14	H38	1.089695
C15	H39	1.092737
C15	H41	1.091931
C15	H40	1.091885
C16	C19	1.394137
C16	C18	1.391093
C17	H42	1.079276
C18	C20	1.388290
C18	H43	1.083372
C19	C21	1.385713
C19	H44	1.084355
C20	C23	1.384581
C20	H45	1.081811
C21	C23	1.386805
C21	H46	1.081849
C22	H47	1.079046

Solvation input


CPCM Dielectric	-0.02704160Eh
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	-1400.16872709	Eh
Nuclear Repulsion	2115.20314979	Eh
Electronic Energy	-3515.37187688	Eh
One Electron Energy	-6114.62458225	Eh
Two Electron Energy	2599.25270536	Eh
Potential Energy	-2795.41068794	Eh
Kinetic Energy	1395.24196086	Eh
Virial Ratio	2.00353112
Dispersion correction	-0.027399062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.68728	43.17069	-2.51659
y	-6.50101	6.15242	-0.34859
z	3.21405	-2.19058	1.02347
μ [Debye]			6.96204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16872709	Eh
Final Single Point Energy	-1400.19612615
CPCM Dielectric	-0.0270416	Eh
Nuclear Repulsion	2115.20314979	Eh
Dispersion correction	-0.027399062	Eh

Report data

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