ipconazole_RSS_CONF52_gas

Title:	ipconazole_RSS_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208030
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_RSS_CONF52_gas
Cl	5.400649	-2.870977	0.710871
O	-2.071949	1.081507	-1.757492
N	-0.972423	2.458788	0.640407
N	-0.582080	3.157488	-0.430167
N	0.892825	3.408998	1.232437
C	-2.029018	0.517118	-0.473496
C	-3.176520	-0.520876	-0.390857
C	-0.730441	-0.325069	-0.188407
C	-2.619101	-1.635657	0.488263
C	-1.196801	-1.775354	-0.031569
C	-4.629124	-0.106600	-0.102492
C	-2.152014	1.621768	0.590007
C	0.390692	-0.141067	-1.212104
C	-5.165740	0.916429	-1.101111
C	-4.953748	0.312994	1.332100
C	1.654833	-0.818395	-0.763533
C	-0.078543	2.618650	1.621742
C	1.999399	-2.088397	-1.212433
C	2.501594	-0.195411	0.150383
C	3.145991	-2.727369	-0.765397
C	3.651216	-0.817367	0.608459
C	0.539955	3.711647	-0.029889
C	3.966022	-2.085886	0.147175
H	-3.201654	-0.934797	-1.407282
H	-0.328120	-0.021206	0.785330
H	-3.203028	-2.554575	0.410978
H	-2.609040	-1.353632	1.546570
H	-0.540564	-2.354512	0.618354
H	-1.211665	-2.278792	-1.003703
H	-5.195647	-1.030128	-0.273576
H	-2.277199	1.190253	1.582853
H	-3.011533	2.260462	0.387369
H	0.596996	0.920664	-1.365362
H	0.071684	-0.536147	-2.179139
H	-1.516061	1.872798	-1.778963
H	-6.242330	1.041479	-0.975091
H	-4.982551	0.606304	-2.129454
H	-4.709151	1.898726	-0.978745
H	-4.539649	-0.372551	2.072242
H	-6.034891	0.320992	1.477221
H	-4.604047	1.317163	1.572468
H	-0.175154	2.150902	2.589605
H	1.363084	-2.592112	-1.930072
H	2.267954	0.802010	0.507384
H	3.401053	-3.713770	-1.127479
H	4.300924	-0.317211	1.313376
H	1.118724	4.356176	-0.672301

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	1.729820
O2	C6	1.403219
O2	H35	0.967271
N3	C12	1.447266
N3	C17	1.337010
N3	N4	1.336667
N4	C22	1.313879
N5	C22	1.345207
N5	C17	1.311398
C6	C8	1.573803
C6	C7	1.549523
C6	C12	1.538317
C7	C11	1.537803
C7	C9	1.525223
C7	H24	1.097762
C8	C10	1.531475
C8	C13	1.529298
C8	H25	1.096521
C9	C10	1.520749
C9	H27	1.095287
C9	H26	1.091492
C10	H29	1.094859
C10	H28	1.090170
C11	C15	1.529540
C11	C14	1.527018
C11	H30	1.096869
C12	H32	1.089846
C12	H31	1.089780
C13	C16	1.502678
C13	H33	1.092393
C13	H34	1.092250
C14	H36	1.091130
C14	H38	1.090117
C14	H37	1.089599
C15	H40	1.090869
C15	H39	1.090532
C15	H41	1.090148
C16	C19	1.392967
C16	C18	1.390375
C17	H42	1.079296
C18	C20	1.386651
C18	H43	1.083343
C19	C21	1.385025
C19	H44	1.084844
C20	C23	1.384463
C20	H45	1.081271
C21	C23	1.386011
C21	H46	1.081288
C22	H47	1.078464

Total SCF energy

	Value	Units
Total Energy	-1400.14088167	Eh
Nuclear Repulsion	2134.31227461	Eh
Electronic Energy	-3534.45315628	Eh
One Electron Energy	-6152.50179315	Eh
Two Electron Energy	2618.04863687	Eh
Potential Energy	-2795.39213651	Eh
Kinetic Energy	1395.25125484	Eh
Virial Ratio	2.00350448
Dispersion correction	-0.028006762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.04392	44.66653	-1.37739
y	4.54844	-4.73138	-0.18294
z	-1.89037	2.32264	0.43226
μ [Debye]			3.69875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14088167	Eh
Final Single Point Energy	-1400.16888843
Nuclear Repulsion	2134.31227461	Eh
Dispersion correction	-0.028006762	Eh

Report data

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