ipconazole_RSR_CONF101_gas

Title:	ipconazole_RSR_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436605
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF101_gas
Cl	5.198605	3.280474	-0.785582
O	-2.055135	-1.193685	1.475291
N	-0.718334	-2.762519	-0.479335
N	0.387321	-2.628964	-1.220030
N	0.712760	-4.141400	0.401805
C	-1.963961	-0.706841	0.154136
C	-3.176699	0.163015	-0.246903
C	-0.754953	0.252593	-0.061389
C	-2.816861	1.527828	0.334239
C	-1.340437	1.686194	-0.026499
C	-4.586655	-0.372879	0.051583
C	-1.888127	-1.955451	-0.720957
C	0.405826	0.059490	0.921559
C	-5.049742	-0.203850	1.496481
C	-5.595987	0.283022	-0.890197
C	1.610581	0.863150	0.515197
C	-0.504118	-3.664954	0.486725
C	2.011104	1.987899	1.225603
C	2.350450	0.499152	-0.608174
C	3.110802	2.738295	0.834950
C	3.451088	1.234572	-1.012408
C	1.216869	-3.474972	-0.655400
C	3.825088	2.355543	-0.286222
H	-3.105530	0.269685	-1.339437
H	-0.361182	0.060066	-1.062499
H	-2.953579	1.536537	1.420600
H	-3.436805	2.335855	-0.056159
H	-1.242191	2.158420	-1.004773
H	-0.809581	2.332467	0.674078
H	-4.594904	-1.446721	-0.168846
H	-1.875432	-1.677383	-1.773642
H	-2.768771	-2.578894	-0.553308
H	0.682798	-0.993714	0.990055
H	0.105992	0.362221	1.929839
H	-1.945638	-0.469830	2.097020
H	-4.397523	-0.709373	2.204576
H	-5.114931	0.848708	1.778796
H	-6.048686	-0.625429	1.619000
H	-5.639992	1.363235	-0.736693
H	-6.600695	-0.108319	-0.724538
H	-5.343493	0.108727	-1.937485
H	-1.251560	-3.935727	1.215159
H	1.460922	2.288919	2.109344
H	2.060114	-0.378448	-1.174872
H	3.409215	3.610301	1.400403
H	4.017794	0.937716	-1.884107
H	2.219597	-3.621229	-1.025451

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	1.729568
O2	C6	1.410950
O2	H35	0.960470
N3	C17	1.339235
N3	N4	1.337512
N3	C12	1.441581
N4	C22	1.312512
N5	C17	1.309582
N5	C22	1.347566
C6	C12	1.526619
C6	C7	1.545385
C6	C8	1.558417
C7	C9	1.526409
C7	H24	1.100034
C7	C11	1.537612
C8	C13	1.533259
C8	H25	1.092860
C8	C10	1.548942
C9	H26	1.094965
C9	C10	1.528084
C9	H27	1.090710
C10	H28	1.090720
C10	H29	1.091002
C11	C14	1.526680
C11	H30	1.096263
C11	C15	1.528367
C12	H32	1.091935
C12	H31	1.088866
C13	H34	1.094612
C13	H33	1.091166
C13	C16	1.504139
C14	H37	1.091710
C14	H38	1.091159
C14	H36	1.087355
C15	H41	1.091304
C15	H39	1.091952
C15	H40	1.090884
C16	C18	1.389300
C16	C19	1.393507
C17	H42	1.078241
C18	C20	1.387458
C18	H43	1.083657
C19	C21	1.384071
C19	H44	1.084262
C20	H45	1.081287
C20	C23	1.383376
C21	C23	1.387010
C21	H46	1.081267
C22	H47	1.078792

Total SCF energy

	Value	Units
Total Energy	-1400.14028763	Eh
Nuclear Repulsion	2116.63107227	Eh
Electronic Energy	-3516.77135990	Eh
One Electron Energy	-6117.25276453	Eh
Two Electron Energy	2600.48140463	Eh
Potential Energy	-2795.39220453	Eh
Kinetic Energy	1395.25191690	Eh
Virial Ratio	2.00350358
Dispersion correction	-0.027242224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.62212	45.77519	-1.84693
y	-3.20431	3.83008	0.62577
z	4.83361	-4.68308	0.15053
μ [Debye]			4.97141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14028763	Eh
Final Single Point Energy	-1400.16752985
Nuclear Repulsion	2116.63107227	Eh
Dispersion correction	-0.027242224	Eh

Report data

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