ipconazole_RSS_CONF52_octanol

Title:	ipconazole_RSS_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208008
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF52_octanol
Cl	5.414765	-2.875317	0.698297
O	-2.058338	1.087221	-1.757442
N	-0.975679	2.464225	0.641969
N	-0.592173	3.170464	-0.426240
N	0.877334	3.426141	1.236467
C	-2.025337	0.517483	-0.468010
C	-3.174440	-0.518877	-0.392179
C	-0.727474	-0.327021	-0.183646
C	-2.621623	-1.631598	0.491964
C	-1.197838	-1.775837	-0.021688
C	-4.627427	-0.104068	-0.104180
C	-2.152790	1.621150	0.593675
C	0.391125	-0.151968	-1.213172
C	-5.167585	0.913678	-1.105303
C	-4.951276	0.324140	1.327430
C	1.657087	-0.827608	-0.765812
C	-0.089186	2.623865	1.623951
C	2.008077	-2.093842	-1.224535
C	2.500546	-0.208764	0.155354
C	3.158454	-2.731474	-0.781301
C	3.653803	-0.827678	0.611263
C	0.524279	3.729724	-0.025022
C	3.972775	-2.090837	0.137525
H	-3.199118	-0.939428	-1.406426
H	-0.326323	-0.018078	0.788093
H	-3.206446	-2.549869	0.411409
H	-2.615269	-1.346201	1.548685
H	-0.549689	-2.351965	0.639867
H	-1.207518	-2.287043	-0.989996
H	-5.192848	-1.028653	-0.271542
H	-2.272085	1.193299	1.587611
H	-3.012942	2.259735	0.394788
H	0.600520	0.907904	-1.377449
H	0.074764	-0.559355	-2.176129
H	-1.495647	1.875135	-1.774236
H	-6.243896	1.042820	-0.972128
H	-5.003312	0.592726	-2.135200
H	-4.711448	1.898429	-0.992744
H	-4.525728	-0.348745	2.073497
H	-6.032880	0.316896	1.477351
H	-4.614485	1.334783	1.560858
H	-0.188427	2.147365	2.586843
H	1.377864	-2.598286	-1.947038
H	2.264145	0.782919	0.525360
H	3.412951	-3.714957	-1.153178
H	4.295114	-0.326572	1.323949
H	1.099432	4.379402	-0.666133

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	1.734707
O2	C6	1.410080
O2	H35	0.968355
N3	C12	1.448688
N3	N4	1.336758
N3	C17	1.332533
N4	C22	1.311569
N5	C22	1.344680
N5	C17	1.314516
C6	C8	1.574325
C6	C7	1.549268
C6	C12	1.536717
C7	C11	1.538240
C7	C9	1.524947
C7	H24	1.098257
C8	C10	1.531842
C8	C13	1.530304
C8	H25	1.095739
C9	C10	1.520463
C9	H27	1.094601
C9	H26	1.091663
C10	H29	1.095009
C10	H28	1.090723
C11	C15	1.528969
C11	C14	1.526376
C11	H30	1.096617
C12	H32	1.089591
C12	H31	1.088667
C13	C16	1.503090
C13	H33	1.092777
C13	H34	1.092399
C14	H36	1.092181
C14	H37	1.091185
C14	H38	1.091084
C15	H40	1.091969
C15	H39	1.091092
C15	H41	1.090558
C16	C19	1.393893
C16	C18	1.391750
C17	H42	1.078917
C18	C20	1.387947
C18	H43	1.083348
C19	C21	1.385969
C19	H44	1.084539
C20	C23	1.384838
C20	H45	1.081804
C21	C23	1.386269
C21	H46	1.081808
C22	H47	1.078845

Solvation input


CPCM Dielectric	-0.02463370Eh
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	-1400.16808943	Eh
Nuclear Repulsion	2132.41270434	Eh
Electronic Energy	-3532.58079377	Eh
One Electron Energy	-6148.78220263	Eh
Two Electron Energy	2616.20140886	Eh
Potential Energy	-2795.39482092	Eh
Kinetic Energy	1395.22673148	Eh
Virial Ratio	2.00354162
Dispersion correction	-0.027939689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.10230	44.32349	-1.77881
y	4.52847	-4.89113	-0.36266
z	-1.83379	2.63027	0.79647
μ [Debye]			5.03895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16808943	Eh
CPCM Dielectric	-0.0246337	Eh
Nuclear Repulsion	2132.41270434	Eh
Dispersion correction	-0.027939689	Eh

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