ipconazole_RRS_CONF72_water

Title:	ipconazole_RRS_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208290
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_RRS_CONF72_water
Cl	5.246126	4.500181	-0.044580
O	-0.826930	-1.397696	1.651628
N	-1.785211	-3.034097	-0.537521
N	-2.863549	-3.274415	-1.288239
N	-2.567432	-4.928254	0.196507
C	-1.033485	-0.799249	0.391314
C	-2.326309	0.046904	0.412254
C	0.014663	0.302857	0.098321
C	-2.146976	0.989113	-0.790286
C	-0.629344	1.152023	-0.997227
C	-3.703686	-0.623015	0.452289
C	-0.956255	-1.861372	-0.721465
C	1.438755	-0.161534	-0.210883
C	-3.914259	-1.519173	1.668486
C	-4.797439	0.444979	0.434809
C	2.407064	0.987171	-0.180797
C	-1.622922	-4.027696	0.335804
C	2.781801	1.647762	-1.346822
C	2.926877	1.441036	1.029215
C	3.650776	2.729411	-1.315557
C	3.798116	2.517846	1.082159
C	-3.298112	-4.410435	-0.807121
C	4.152736	3.154795	-0.096859
H	-2.242555	0.652385	1.325806
H	0.056601	0.898973	1.017999
H	-2.637461	1.945839	-0.615980
H	-2.615838	0.559821	-1.680111
H	-0.329497	0.795857	-1.986252
H	-0.310527	2.192391	-0.935167
H	-3.824727	-1.227085	-0.450292
H	0.070985	-2.220216	-0.801581
H	-1.213455	-1.440387	-1.692065
H	1.480057	-0.641341	-1.191262
H	1.760269	-0.911014	0.519798
H	0.071386	-1.746676	1.691940
H	-3.209193	-2.345010	1.724088
H	-3.821170	-0.947500	2.595224
H	-4.917692	-1.948923	1.651473
H	-5.784394	-0.015555	0.509864
H	-4.789583	1.038247	-0.479740
H	-4.693010	1.132813	1.278310
H	-0.802098	-4.076474	1.031917
H	2.396335	1.314491	-2.302581
H	2.655034	0.942437	1.951994
H	3.931647	3.228295	-2.233005
H	4.196128	2.850700	2.031038
H	-4.178536	-4.890012	-1.205035

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	1.734445
O2	C6	1.410388
O2	H35	0.964564
N3	C12	1.447856
N3	N4	1.335718
N3	C17	1.332769
N4	C22	1.307999
N5	C22	1.345102
N5	C17	1.312443
C6	C8	1.548902
C6	C7	1.545253
C6	C12	1.540242
C7	C9	1.538187
C7	C11	1.532175
C7	H24	1.099181
C8	C13	1.529478
C8	C10	1.528415
C8	H25	1.096777
C9	C10	1.540315
C9	H27	1.093577
C9	H26	1.089166
C10	H28	1.093130
C10	H29	1.089890
C11	C15	1.528794
C11	C14	1.525312
C11	H30	1.092796
C12	H31	1.091059
C12	H32	1.088781
C13	C16	1.502681
C13	H34	1.094982
C13	H33	1.092275
C14	H37	1.092849
C14	H38	1.091720
C14	H36	1.087298
C15	H41	1.093396
C15	H39	1.091698
C15	H40	1.090151
C16	C19	1.392957
C16	C18	1.391554
C17	H42	1.077360
C18	C20	1.387825
C18	H43	1.083111
C19	C21	1.386139
C19	H44	1.083522
C20	C23	1.384969
C20	H45	1.081427
C21	C23	1.386197
C21	H46	1.081470
C22	H47	1.078645

Solvation input


CPCM Dielectric	-0.03609651Eh
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	-1400.15644007	Eh
Nuclear Repulsion	2088.29578121	Eh
Electronic Energy	-3488.45222128	Eh
One Electron Energy	-6060.16865462	Eh
Two Electron Energy	2571.71643334	Eh
Potential Energy	-2795.41519520	Eh
Kinetic Energy	1395.25875514	Eh
Virial Ratio	2.00351023
Dispersion correction	-0.027101372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.29392	35.42731	1.13339
y	-10.62013	11.13372	0.51359
z	1.91116	-2.35513	-0.44397
μ [Debye]			3.35810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15644007	Eh
Final Single Point Energy	-1400.18354144
CPCM Dielectric	-0.03609651	Eh
Nuclear Repulsion	2088.29578121	Eh
Dispersion correction	-0.027101372	Eh

Report data

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