ipconazole_RSR_CONF36_gas

Title:	ipconazole_RSR_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208246
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_CONF36_gas
Cl	5.035967	3.241158	-0.822158
O	-2.157839	-1.303624	1.460983
N	-0.581517	-2.909577	-0.480241
N	-0.304756	-3.393404	0.734971
N	1.453488	-3.665008	-0.620990
C	-2.000254	-0.956004	0.113373
C	-3.280639	-0.221458	-0.402163
C	-0.808143	0.023387	-0.142714
C	-2.746950	1.012140	-1.145660
C	-1.450443	1.376290	-0.436600
C	-4.351300	0.087517	0.662046
C	-1.830247	-2.228688	-0.736594
C	0.244521	0.065436	0.967715
C	-3.984188	1.181788	1.659986
C	-5.671315	0.437209	-0.024281
C	1.450947	0.860338	0.554961
C	0.481023	-3.076583	-1.274812
C	2.472727	0.259640	-0.175905
C	1.570956	2.212836	0.855810
C	3.574899	0.981646	-0.603716
C	2.666366	2.952068	0.436763
C	0.924973	-3.837319	0.604111
C	3.663225	2.329794	-0.295769
H	-3.784022	-0.880459	-1.120615
H	-0.300706	-0.292566	-1.064022
H	-3.465365	1.833034	-1.175477
H	-2.531785	0.759498	-2.188317
H	-0.804278	2.021069	-1.033435
H	-1.656744	1.908007	0.495627
H	-4.514132	-0.832536	1.228399
H	-1.846678	-1.977544	-1.797822
H	-2.652514	-2.920177	-0.540979
H	0.567860	-0.943870	1.232297
H	-0.199576	0.492375	1.869704
H	-1.523540	-1.997641	1.688572
H	-4.779701	1.292586	2.398751
H	-3.068697	0.956058	2.203182
H	-3.868745	2.153556	1.174440
H	-6.459678	0.598652	0.712223
H	-6.004646	-0.360440	-0.690745
H	-5.594283	1.350631	-0.617735
H	0.500299	-2.764133	-2.307697
H	2.417306	-0.798998	-0.405472
H	0.797072	2.703573	1.433690
H	4.362414	0.498175	-1.165172
H	2.745939	4.002107	0.682225
H	1.453438	-4.301849	1.421443

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	1.729766
O2	C6	1.400616
O2	H35	0.967363
N3	C12	1.445217
N3	C17	1.337245
N3	N4	1.336946
N4	C22	1.313932
N5	C22	1.345322
N5	C17	1.311265
C6	C8	1.563942
C6	C7	1.563560
C6	C12	1.539828
C7	C11	1.540883
C7	C9	1.536026
C7	H24	1.097201
C8	C13	1.530661
C8	C10	1.526193
C8	H25	1.098238
C9	C10	1.521940
C9	H27	1.094193
C9	H26	1.091273
C10	H29	1.092854
C10	H28	1.090633
C11	C15	1.528322
C11	C14	1.525806
C11	H30	1.092597
C12	H32	1.092037
C12	H31	1.090664
C13	C16	1.502564
C13	H33	1.092360
C13	H34	1.092283
C14	H38	1.092435
C14	H36	1.091279
C14	H37	1.088182
C15	H41	1.091999
C15	H40	1.091571
C15	H39	1.090880
C16	C18	1.392493
C16	C19	1.390742
C17	H42	1.079281
C18	C20	1.385315
C18	H43	1.084660
C19	C21	1.386358
C19	H44	1.083358
C20	C23	1.385690
C20	H45	1.081276
C21	C23	1.384758
C21	H46	1.081280
C22	H47	1.078469

Total SCF energy

	Value	Units
Total Energy	-1400.14280428	Eh
Nuclear Repulsion	2133.88310188	Eh
Electronic Energy	-3534.02590617	Eh
One Electron Energy	-6151.74647081	Eh
Two Electron Energy	2617.72056464	Eh
Potential Energy	-2795.39195084	Eh
Kinetic Energy	1395.24914656	Eh
Virial Ratio	2.00350737
Dispersion correction	-0.027830848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.66809	43.47708	-1.19101
y	-1.98512	1.76439	-0.22072
z	3.47218	-4.05721	-0.58503
μ [Debye]			3.41915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14280428	Eh
Final Single Point Energy	-1400.17063513
Nuclear Repulsion	2133.88310188	Eh
Dispersion correction	-0.027830848	Eh

Report data

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