ipconazole_RRR_CONF21_octanol

Title:	ipconazole_RRR_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208430
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_RRR_CONF21_octanol
Cl	5.980468	1.706105	-0.269732
O	-2.488617	-0.902490	-1.532776
N	-2.590822	1.405580	0.358912
N	-2.845333	1.821936	-0.884330
N	-2.429961	3.568831	0.441911
C	-1.853910	-0.880454	-0.271972
C	-1.735582	-2.346113	0.214883
C	-0.380406	-0.437019	-0.453392
C	-0.401123	-2.850485	-0.396256
C	0.221073	-1.662337	-1.137309
C	-2.900671	-3.298692	-0.101169
C	-2.643716	-0.002006	0.708137
C	0.349982	-0.111756	0.860550
C	-2.646143	-4.645851	0.574737
C	-4.279381	-2.794869	0.312730
C	1.761998	0.342217	0.616051
C	-2.348249	2.458545	1.139070
C	2.010587	1.603482	0.077686
C	2.850939	-0.481492	0.883181
C	3.299353	2.031696	-0.196603
C	4.150326	-0.071828	0.616842
C	-2.733314	3.124163	-0.789639
C	4.362886	1.183981	0.074091
H	-1.633395	-2.314968	1.306898
H	-0.331413	0.448476	-1.096429
H	-0.562179	-3.691156	-1.073631
H	0.264812	-3.216971	0.387302
H	1.311676	-1.672156	-1.113332
H	-0.066179	-1.676860	-2.189134
H	-2.915062	-3.462298	-1.183973
H	-2.259534	-0.095592	1.722433
H	-3.689644	-0.304406	0.734646
H	0.356324	-0.979365	1.525284
H	-0.171895	0.680151	1.401483
H	-2.618089	0.014583	-1.817017
H	-2.654574	-4.545013	1.663597
H	-3.419970	-5.368767	0.308850
H	-1.687513	-5.084368	0.294312
H	-4.319843	-2.552570	1.378095
H	-5.031588	-3.566101	0.132206
H	-4.589677	-1.916545	-0.251040
H	-2.124575	2.372082	2.191033
H	1.184381	2.273193	-0.132421
H	2.691606	-1.464998	1.308821
H	3.469505	3.014743	-0.614769
H	4.982806	-0.728764	0.830507
H	-2.878079	3.773051	-1.639243

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	1.734185
O2	C6	1.411724
O2	H35	0.968803
N3	C12	1.451225
N3	N4	1.335582
N3	C17	1.332750
N4	C22	1.310462
N5	C22	1.344049
N5	C17	1.313561
C6	C8	1.549439
C6	C7	1.548930
C6	C12	1.534952
C7	C9	1.551987
C7	C11	1.537767
C7	H24	1.097228
C8	C13	1.538085
C8	C10	1.526736
C8	H25	1.095444
C9	C10	1.532313
C9	H27	1.091671
C9	H26	1.091560
C10	H28	1.090911
C10	H29	1.090440
C11	C14	1.528552
C11	C15	1.525120
C11	H30	1.095189
C12	H32	1.089089
C12	H31	1.088646
C13	C16	1.503217
C13	H33	1.093004
C13	H34	1.091825
C14	H36	1.093552
C14	H37	1.091839
C14	H38	1.090829
C15	H39	1.093320
C15	H40	1.092338
C15	H41	1.088840
C16	C18	1.393708
C16	C19	1.391275
C17	H42	1.078950
C18	C20	1.385467
C18	H43	1.084101
C19	C21	1.388225
C19	H44	1.083439
C20	C23	1.386722
C20	H45	1.081756
C21	C23	1.384491
C21	H46	1.081777
C22	H47	1.078814

Solvation input


CPCM Dielectric	-0.02499693Eh
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	-1400.17027373	Eh
Nuclear Repulsion	2118.66772385	Eh
Electronic Energy	-3518.83799758	Eh
One Electron Energy	-6121.24970796	Eh
Two Electron Energy	2602.41171037	Eh
Potential Energy	-2795.40894055	Eh
Kinetic Energy	1395.23866682	Eh
Virial Ratio	2.00353460
Dispersion correction	-0.026960785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.15588	32.45496	-0.70092
y	-30.77512	29.72382	-1.05131
z	4.05597	-2.65847	1.39751
μ [Debye]			4.78882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17027373	Eh
Final Single Point Energy	-1400.19723452
CPCM Dielectric	-0.02499693	Eh
Nuclear Repulsion	2118.66772385	Eh
Dispersion correction	-0.026960785	Eh

Report data

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