ipconazole_RSR_CONF293_gas

Title:	ipconazole_RSR_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208252
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_CONF293_gas
Cl	5.348595	0.923832	1.040065
O	-1.725700	1.439260	0.991092
N	-0.193935	-1.822526	0.151337
N	-1.003332	-2.883529	0.074858
N	0.903058	-3.280846	-1.033011
C	-1.556158	0.306627	0.162509
C	-2.892511	-0.374813	-0.200145
C	-1.099017	0.851646	-1.206039
C	-3.568097	0.673666	-1.080699
C	-2.416749	1.238992	-1.923014
C	-3.740994	-1.019992	0.906997
C	-0.561339	-0.630213	0.874920
C	-0.129486	2.039412	-1.198582
C	-4.240352	-0.091790	2.016176
C	-4.931543	-1.740688	0.275194
C	1.238795	1.775143	-0.638502
C	0.942879	-2.080979	-0.510678
C	2.212720	1.144461	-1.408041
C	1.575801	2.149969	0.659244
C	3.476245	0.877361	-0.903064
C	2.833722	1.892376	1.181861
C	-0.307649	-3.729461	-0.646230
C	3.778677	1.251152	0.396910
H	-2.620676	-1.207493	-0.858907
H	-0.630123	0.026682	-1.753218
H	-4.023088	1.461768	-0.477646
H	-4.359259	0.247590	-1.697301
H	-2.429652	0.829636	-2.933933
H	-2.498209	2.322140	-2.027386
H	-3.121906	-1.795256	1.367931
H	-0.984129	-0.946661	1.831746
H	0.356683	-0.088773	1.096514
H	-0.591753	2.874656	-0.670779
H	-0.021113	2.363692	-2.238075
H	-2.277289	1.209524	1.741778
H	-4.707000	0.814580	1.627474
H	-4.992571	-0.600866	2.620225
H	-3.460220	0.197555	2.726359
H	-5.655290	-1.040199	-0.145405
H	-5.456559	-2.344492	1.016617
H	-4.609710	-2.410234	-0.523468
H	1.755594	-1.373313	-0.575292
H	1.985321	0.855906	-2.427952
H	0.835510	2.641646	1.277522
H	4.220573	0.388004	-1.516389
H	3.078743	2.191413	2.191816
H	-0.685397	-4.708556	-0.896100

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	1.727839
O2	C6	1.413560
O2	H35	0.959457
N3	C12	1.442279
N3	C17	1.340674
N3	N4	1.336675
N4	C22	1.311314
N5	C22	1.347838
N5	C17	1.309236
C6	C7	1.543281
C6	C8	1.542384
C6	C12	1.541059
C7	C11	1.536861
C7	C9	1.526794
C7	H24	1.096001
C8	C10	1.549357
C8	C13	1.533243
C8	H25	1.095368
C9	C10	1.534500
C9	H26	1.091693
C9	H27	1.089806
C10	H29	1.091210
C10	H28	1.090732
C11	C14	1.530097
C11	C15	1.528393
C11	H30	1.093967
C12	H31	1.092889
C12	H32	1.088589
C13	C16	1.501906
C13	H34	1.094280
C13	H33	1.090825
C14	H38	1.093932
C14	H36	1.091034
C14	H37	1.090810
C15	H39	1.091512
C15	H40	1.090839
C15	H41	1.090747
C16	C18	1.392293
C16	C19	1.392197
C17	H42	1.079570
C18	C20	1.386665
C18	H43	1.084063
C19	C21	1.386307
C19	H44	1.082610
C20	C23	1.386044
C20	H45	1.081509
C21	C23	1.385733
C21	H46	1.081419
C22	H47	1.078775

Total SCF energy

	Value	Units
Total Energy	-1400.13952841	Eh
Nuclear Repulsion	2178.02036755	Eh
Electronic Energy	-3578.15989596	Eh
One Electron Energy	-6240.07382553	Eh
Two Electron Energy	2661.91392958	Eh
Potential Energy	-2795.39274534	Eh
Kinetic Energy	1395.25321693	Eh
Virial Ratio	2.00350210
Dispersion correction	-0.029137345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.82046	44.66415	-1.15631
y	0.51077	0.25482	0.76559
z	-2.63182	2.87653	0.24471
μ [Debye]			3.57938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13952841	Eh
Final Single Point Energy	-1400.16866576
Nuclear Repulsion	2178.02036755	Eh
Dispersion correction	-0.029137345	Eh

Report data

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