ipconazole_RSR_CONF176_water

Title:	ipconazole_RSR_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208089
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_CONF176_water
Cl	5.274064	3.206137	-0.734137
O	-1.925382	-1.150963	1.445057
N	-0.731473	-2.768960	-0.621036
N	0.378061	-2.610549	-1.349364
N	0.731148	-4.093724	0.295413
C	-1.943000	-0.723703	0.098314
C	-3.180369	0.143420	-0.222328
C	-0.737167	0.232643	-0.132452
C	-2.774542	1.521541	0.287014
C	-1.338296	1.655498	-0.204194
C	-4.548310	-0.389524	0.243970
C	-1.903522	-1.947496	-0.823808
C	0.376673	0.107900	0.916378
C	-4.925026	-0.009276	1.675506
C	-5.642792	0.091303	-0.705628
C	1.602242	0.883295	0.520163
C	-0.500862	-3.644293	0.356332
C	1.911322	2.106316	1.107682
C	2.458805	0.395798	-0.466061
C	3.034064	2.829769	0.728014
C	3.586297	1.099662	-0.857656
C	1.220712	-3.421884	-0.762506
C	3.863440	2.317356	-0.254730
H	-3.216823	0.208870	-1.318228
H	-0.297749	-0.011610	-1.102283
H	-2.807316	1.553426	1.378659
H	-3.424142	2.318414	-0.078848
H	-1.331873	2.011341	-1.236179
H	-0.766933	2.379980	0.377964
H	-4.536162	-1.485506	0.181656
H	-1.913271	-1.642243	-1.868353
H	-2.782575	-2.576425	-0.665118
H	0.656316	-0.939160	1.054150
H	0.020368	0.466547	1.883995
H	-2.713560	-1.679289	1.613892
H	-5.847179	-0.514852	1.966837
H	-4.166150	-0.272211	2.411685
H	-5.104332	1.063758	1.766253
H	-5.688562	1.182645	-0.732085
H	-6.624315	-0.269616	-0.393219
H	-5.471932	-0.257802	-1.725240
H	-1.252049	-3.945921	1.067919
H	1.272023	2.507773	1.884403
H	2.244293	-0.555559	-0.938870
H	3.255857	3.777521	1.199447
H	4.240392	0.699888	-1.620498
H	2.230366	-3.543046	-1.122619

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	1.734826
O2	C6	1.413003
O2	H35	0.963773
N3	C12	1.445551
N3	N4	1.336646
N3	C17	1.332155
N4	C22	1.308712
N5	C22	1.345450
N5	C17	1.312840
C6	C8	1.556240
C6	C7	1.544602
C6	C12	1.532820
C7	C11	1.540365
C7	C9	1.524251
C7	H24	1.098458
C8	C10	1.546292
C8	C13	1.535006
C8	H25	1.092392
C9	C10	1.523822
C9	H26	1.092602
C9	H27	1.091257
C10	H28	1.091631
C10	H29	1.090980
C11	C14	1.528332
C11	C15	1.526703
C11	H30	1.097819
C12	H32	1.092460
C12	H31	1.088278
C13	C16	1.503410
C13	H33	1.092482
C13	H34	1.091725
C14	H38	1.091690
C14	H36	1.091259
C14	H37	1.089489
C15	H39	1.092622
C15	H40	1.091444
C15	H41	1.091181
C16	C19	1.394271
C16	C18	1.391578
C17	H42	1.077784
C18	C20	1.388554
C18	H43	1.083128
C19	C21	1.385644
C19	H44	1.083810
C20	C23	1.384275
C20	H45	1.081515
C21	C23	1.386761
C21	H46	1.081475
C22	H47	1.078778

Solvation input


CPCM Dielectric	-0.03314837Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15844776	Eh
Nuclear Repulsion	2118.86696226	Eh
Electronic Energy	-3519.02541002	Eh
One Electron Energy	-6122.04664702	Eh
Two Electron Energy	2603.02123700	Eh
Potential Energy	-2795.42637126	Eh
Kinetic Energy	1395.26792350	Eh
Virial Ratio	2.00350508
Dispersion correction	-0.027288864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.64397	45.29750	-3.34647
y	-4.05575	4.01797	-0.03778
z	5.00877	-5.08720	-0.07843
μ [Debye]			8.50893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15844776	Eh
Final Single Point Energy	-1400.18573663
CPCM Dielectric	-0.03314837	Eh
Nuclear Repulsion	2118.86696226	Eh
Dispersion correction	-0.027288864	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License