ipconazole_RSR_CONF103_gas

Title:	ipconazole_RSR_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208285
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF103_gas
Cl	5.373120	3.060859	-1.047412
O	-2.309839	0.067432	2.049366
N	-0.943317	-2.771074	0.243826
N	0.372499	-2.770554	0.009732
N	-0.663790	-4.174697	-1.395420
C	-1.788627	-0.499454	0.863926
C	-2.719894	-0.334009	-0.352797
C	-0.543047	0.267660	0.387029
C	-2.542671	1.148200	-0.733359
C	-1.135416	1.542719	-0.230380
C	-4.163410	-0.850575	-0.268363
C	-1.531996	-1.952466	1.273500
C	0.526967	0.506595	1.447108
C	-5.071085	-0.149383	0.740118
C	-4.801629	-0.810854	-1.656822
C	1.747863	1.153364	0.855832
C	-1.544245	-3.617590	-0.604211
C	2.019869	2.504349	1.033180
C	2.625680	0.402877	0.076848
C	3.129961	3.100164	0.452183
C	3.738857	0.979722	-0.510199
C	0.493459	-3.622725	-0.980128
C	3.983957	2.331069	-0.318856
H	-2.245406	-0.913800	-1.154368
H	-0.087881	-0.315207	-0.418531
H	-3.312039	1.775053	-0.274811
H	-2.646709	1.293110	-1.808010
H	-0.501529	1.929812	-1.026783
H	-1.193360	2.342882	0.514399
H	-4.113865	-1.906447	0.027294
H	-2.474664	-2.415194	1.570616
H	-0.875877	-1.983584	2.143791
H	0.814658	-0.448929	1.893182
H	0.126831	1.123393	2.254734
H	-2.599950	0.965865	1.870129
H	-6.079554	-0.561581	0.680695
H	-4.728029	-0.271506	1.764548
H	-5.159867	0.919307	0.533362
H	-5.786420	-1.279866	-1.648314
H	-4.193563	-1.333631	-2.397475
H	-4.935901	0.215204	-2.005014
H	-2.608891	-3.796879	-0.603006
H	1.357114	3.109432	1.640378
H	2.431998	-0.653969	-0.067891
H	3.329587	4.152335	0.601507
H	4.414264	0.384408	-1.109150
H	1.452284	-3.859022	-1.414138

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	1.730075
O2	C6	1.413609
O2	H35	0.960975
N3	C12	1.441142
N3	C17	1.340474
N3	N4	1.336477
N4	C22	1.311735
N5	C22	1.347726
N5	C17	1.308274
C6	C7	1.541118
C6	C8	1.538624
C6	C12	1.531292
C7	C9	1.540513
C7	C11	1.535483
C7	H24	1.097184
C8	C10	1.535536
C8	C13	1.525053
C8	H25	1.093543
C9	C10	1.545639
C9	H26	1.093224
C9	H27	1.089357
C10	H29	1.094675
C10	H28	1.088996
C11	C15	1.528633
C11	C14	1.527278
C11	H30	1.097604
C12	H31	1.091338
C12	H32	1.090352
C13	C16	1.502832
C13	H33	1.093057
C13	H34	1.092158
C14	H38	1.092121
C14	H36	1.091077
C14	H37	1.087225
C15	H41	1.091816
C15	H40	1.091607
C15	H39	1.090806
C16	C19	1.393058
C16	C18	1.389460
C17	H42	1.079637
C18	C20	1.387392
C18	H43	1.083540
C19	C21	1.384391
C19	H44	1.084152
C20	C23	1.383950
C20	H45	1.081301
C21	C23	1.386660
C21	H46	1.081349
C22	H47	1.078678

Total SCF energy

	Value	Units
Total Energy	-1400.14065850	Eh
Nuclear Repulsion	2117.77312249	Eh
Electronic Energy	-3517.91378099	Eh
One Electron Energy	-6119.43436897	Eh
Two Electron Energy	2601.52058798	Eh
Potential Energy	-2795.39546896	Eh
Kinetic Energy	1395.25481046	Eh
Virial Ratio	2.00350176
Dispersion correction	-0.027507992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.75841	43.19171	-1.56670
y	-5.41580	5.80870	0.39290
z	2.96675	-2.55732	0.40943
μ [Debye]			4.23539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1406585	Eh
Nuclear Repulsion	2117.77312249	Eh
Dispersion correction	-0.027507992	Eh

Report data

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