ipconazole_RRR_CONF2_octanol

Title:	ipconazole_RRR_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208433
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_CONF2_octanol
Cl	4.928118	1.632479	-2.428046
O	-0.303421	-0.920553	-0.621065
N	-2.113903	1.342806	0.018423
N	-2.072073	1.217063	-1.311169
N	-3.958552	2.239362	-0.692291
C	-0.808100	-0.665818	0.667255
C	-2.133224	-1.436252	1.028090
C	0.230079	-1.178703	1.689494
C	-1.774879	-2.338301	2.218219
C	-0.605984	-1.625761	2.882164
C	-2.860361	-2.129536	-0.134522
C	-1.032953	0.845424	0.844151
C	1.385695	-0.252839	2.073104
C	-2.209749	-3.426266	-0.608849
C	-4.317869	-2.389915	0.239514
C	2.265567	0.210239	0.942090
C	-3.244430	1.951761	0.372863
C	2.848578	-0.693910	0.056228
C	2.540685	1.562572	0.765369
C	3.668972	-0.267570	-0.974656
C	3.357052	2.012707	-0.263734
C	-3.198332	1.767472	-1.694926
C	3.913051	1.089104	-1.130315
H	-2.835637	-0.689604	1.417431
H	0.653101	-2.086316	1.242054
H	-1.445636	-3.325518	1.884546
H	-2.621115	-2.494550	2.889067
H	-0.952742	-0.761155	3.459586
H	-0.043652	-2.263106	3.567100
H	-2.873411	-1.436360	-0.982358
H	-0.133544	1.403793	0.582713
H	-1.288359	1.084198	1.876526
H	2.003165	-0.795340	2.796486
H	1.008009	0.618076	2.616239
H	-0.822753	-0.422442	-1.268653
H	-2.330933	-4.231361	0.119016
H	-2.679523	-3.766383	-1.534320
H	-1.145067	-3.310666	-0.806343
H	-4.839038	-1.465401	0.497883
H	-4.402335	-3.066066	1.093850
H	-4.860944	-2.848230	-0.589726
H	-3.497116	2.166775	1.399335
H	2.666278	-1.755633	0.164256
H	2.110569	2.291519	1.442389
H	4.109314	-0.987258	-1.651584
H	3.549808	3.070522	-0.382099
H	-3.477688	1.825557	-2.735452

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	1.734855
O2	C6	1.406897
O2	H35	0.968086
N3	C12	1.448333
N3	N4	1.336180
N3	C17	1.332121
N4	C22	1.310984
N5	C22	1.343835
N5	C17	1.314244
C6	C7	1.574714
C6	C8	1.544616
C6	C12	1.538084
C7	C11	1.536567
C7	C9	1.535744
C7	H24	1.096564
C8	C13	1.529650
C8	C10	1.523589
C8	H25	1.096773
C9	C10	1.521464
C9	H26	1.092857
C9	H27	1.091131
C10	H28	1.095993
C10	H29	1.091587
C11	C15	1.527098
C11	C14	1.526365
C11	H30	1.095212
C12	H31	1.090441
C12	H32	1.089974
C13	C16	1.505925
C13	H33	1.094924
C13	H34	1.093680
C14	H37	1.092183
C14	H36	1.092086
C14	H38	1.088997
C15	H40	1.092797
C15	H39	1.092290
C15	H41	1.092072
C16	C18	1.393606
C16	C19	1.391303
C17	H42	1.078761
C18	C20	1.384750
C18	H43	1.082663
C19	C21	1.388571
C19	H44	1.083845
C20	C23	1.387216
C20	H45	1.081704
C21	C23	1.383163
C21	H46	1.081729
C22	H47	1.078938

Solvation input


CPCM Dielectric	-0.02580079Eh
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	-1400.16869147	Eh
Nuclear Repulsion	2155.65667803	Eh
Electronic Energy	-3555.82536950	Eh
One Electron Energy	-6195.70813802	Eh
Two Electron Energy	2639.88276852	Eh
Potential Energy	-2795.40953775	Eh
Kinetic Energy	1395.24084628	Eh
Virial Ratio	2.00353190
Dispersion correction	-0.027748853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.80941	29.32494	-0.48448
y	-24.19428	23.87033	-0.32396
z	19.20543	-16.88628	2.31915
μ [Debye]			6.07810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16869147	Eh
Final Single Point Energy	-1400.19644032
CPCM Dielectric	-0.02580079	Eh
Nuclear Repulsion	2155.65667803	Eh
Dispersion correction	-0.027748853	Eh

Report data

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