ipconazole_RSR_CONF12_gas

Title:	ipconazole_RSR_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208274
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_CONF12_gas
Cl	5.123565	0.441005	0.897995
O	-1.390213	-0.272556	1.285937
N	0.048351	-1.922071	-0.697084
N	0.819596	-1.844968	0.392600
N	2.071223	-2.285954	-1.406655
C	-1.850732	-0.429996	-0.024155
C	-3.410396	-0.487440	-0.042229
C	-1.440698	0.731740	-0.996966
C	-3.793963	0.200461	-1.356601
C	-2.753790	1.294548	-1.559068
C	-4.119834	0.050077	1.213741
C	-1.383692	-1.787511	-0.587553
C	-0.588710	1.846233	-0.384881
C	-4.025851	1.555510	1.433576
C	-5.585964	-0.380167	1.203206
C	0.833291	1.487731	-0.055502
C	0.815204	-2.184364	-1.762111
C	1.295690	1.487580	1.256330
C	1.738853	1.179021	-1.066224
C	2.613481	1.182368	1.557877
C	3.057937	0.865866	-0.785983
C	2.024345	-2.062847	-0.079761
C	3.486924	0.868573	0.531007
H	-3.709067	-1.541894	-0.092718
H	-0.868857	0.305166	-1.829665
H	-4.814738	0.586750	-1.352327
H	-3.748645	-0.516375	-2.181790
H	-2.656389	1.594193	-2.604123
H	-3.037630	2.192119	-1.005352
H	-3.645958	-0.435744	2.069763
H	-1.801707	-1.946178	-1.582857
H	-1.750557	-2.589088	0.057558
H	-1.083770	2.239389	0.504198
H	-0.574292	2.670070	-1.106052
H	-0.486296	-0.615931	1.354613
H	-4.539377	2.116863	0.649946
H	-4.501510	1.824539	2.378109
H	-2.995020	1.901525	1.484844
H	-6.140639	0.073535	0.379096
H	-6.083749	-0.081881	2.126920
H	-5.688262	-1.463023	1.111876
H	0.418524	-2.301775	-2.759148
H	0.613093	1.729432	2.061576
H	1.414129	1.181274	-2.100337
H	2.955637	1.183497	2.583670
H	3.741812	0.608684	-1.582580
H	2.895250	-2.061748	0.556105

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	1.730921
O2	C6	1.397572
O2	H35	0.969375
N3	C12	1.442515
N3	C17	1.338336
N3	N4	1.337227
N4	C22	1.312256
N5	C22	1.346336
N5	C17	1.309295
C6	C8	1.569751
C6	C7	1.560826
C6	C12	1.542203
C7	C11	1.539379
C7	C9	1.532288
C7	H24	1.097099
C8	C10	1.535227
C8	C13	1.530564
C8	H25	1.096520
C9	C10	1.523148
C9	H27	1.094004
C9	H26	1.091430
C10	H29	1.092154
C10	H28	1.091519
C11	C15	1.527992
C11	C14	1.524299
C11	H30	1.092408
C12	H32	1.092375
C12	H31	1.091120
C13	C16	1.503031
C13	H34	1.094990
C13	H33	1.090925
C14	H36	1.092201
C14	H37	1.091224
C14	H38	1.088562
C15	H39	1.092093
C15	H41	1.091505
C15	H40	1.090877
C16	C19	1.391727
C16	C18	1.390941
C17	H42	1.079455
C18	C20	1.385878
C18	H43	1.082983
C19	C21	1.384407
C19	H44	1.083901
C20	C23	1.384136
C20	H45	1.081353
C21	C23	1.385099
C21	H46	1.080923
C22	H47	1.078333

Total SCF energy

	Value	Units
Total Energy	-1400.13931054	Eh
Nuclear Repulsion	2226.35674123	Eh
Electronic Energy	-3626.49605177	Eh
One Electron Energy	-6337.13662225	Eh
Two Electron Energy	2710.64057049	Eh
Potential Energy	-2795.40230547	Eh
Kinetic Energy	1395.26299493	Eh
Virial Ratio	2.00349491
Dispersion correction	-0.031242801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.92414	48.38757	-1.53657
y	5.72299	-5.71269	0.01030
z	-2.62195	1.85676	-0.76520
μ [Debye]			4.36324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13931054	Eh
Final Single Point Energy	-1400.17055334
Nuclear Repulsion	2226.35674123	Eh
Dispersion correction	-0.031242801	Eh

Report data

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