ipconazole_RSS_CONF1_gas

Title:	ipconazole_RSS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436467
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF1_gas
Cl	5.184048	0.154183	-0.846989
O	-1.296247	-0.102111	-1.358126
N	-0.259794	1.605552	0.809143
N	0.560789	1.738173	-0.238028
N	1.651310	2.203366	1.657438
C	-1.837062	-0.114224	-0.067527
C	-3.349509	-0.439640	-0.175341
C	-1.258061	-1.246859	0.857264
C	-3.672169	-1.102529	1.160780
C	-2.478748	-2.016545	1.387743
C	-4.305597	0.690128	-0.582525
C	-1.647237	1.255257	0.612004
C	-0.265074	-2.194121	0.179659
C	-5.750766	0.191968	-0.573262
C	-3.989683	1.279651	-1.955753
C	1.096516	-1.615850	-0.089984
C	0.410417	1.887059	1.932464
C	1.575201	-1.448593	-1.385042
C	1.927865	-1.249590	0.964599
C	2.833443	-0.919855	-1.627178
C	3.185805	-0.715490	0.744472
C	1.696330	2.092902	0.316735
C	3.629957	-0.550739	-0.557079
H	-3.418135	-1.217509	-0.949413
H	-0.745732	-0.788261	1.710044
H	-4.613235	-1.651701	1.146233
H	-3.759447	-0.354201	1.957218
H	-2.356199	-2.323402	2.427526
H	-2.618975	-2.932610	0.805878
H	-4.242039	1.492731	0.163328
H	-2.123523	1.260934	1.593289
H	-2.105537	2.046178	0.017521
H	-0.700068	-2.576900	-0.745664
H	-0.145326	-3.060869	0.838367
H	-0.461516	0.390668	-1.356580
H	-6.083686	-0.109212	0.419743
H	-5.873241	-0.664510	-1.240605
H	-6.429532	0.973226	-0.917934
H	-4.041479	0.509701	-2.727575
H	-2.997400	1.720653	-2.018959
H	-4.715391	2.053769	-2.210518
H	-0.042703	1.858175	2.911789
H	0.951803	-1.730530	-2.224285
H	1.589769	-1.376565	1.986502
H	3.187610	-0.790524	-2.640694
H	3.808075	-0.416821	1.576259
H	2.584060	2.275155	-0.267603

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	1.730942
O2	C6	1.399383
O2	H35	0.969335
N3	C17	1.338013
N3	N4	1.336979
N3	C12	1.444496
N4	C22	1.312649
N5	C22	1.345999
N5	C17	1.309773
C6	C8	1.572686
C6	C7	1.550811
C6	C12	1.540543
C7	H24	1.099535
C7	C9	1.526024
C7	C11	1.535018
C8	H25	1.095457
C8	C13	1.530515
C8	C10	1.537498
C9	C10	1.520260
C9	H27	1.096324
C9	H26	1.089682
C10	H29	1.094260
C10	H28	1.091022
C11	H30	1.097501
C11	C14	1.528647
C11	C15	1.527447
C12	H31	1.090780
C12	H32	1.090415
C13	C16	1.503673
C13	H34	1.095211
C13	H33	1.091770
C14	H38	1.090819
C14	H36	1.089772
C14	H37	1.092658
C15	H39	1.091428
C15	H40	1.087706
C15	H41	1.091245
C16	C19	1.391917
C16	C18	1.390787
C17	H42	1.079458
C18	C20	1.386134
C18	H43	1.082794
C19	C21	1.384244
C19	H44	1.083844
C20	H45	1.081377
C20	C23	1.384122
C21	H46	1.080876
C21	C23	1.385081
C22	H47	1.078300

Total SCF energy

	Value	Units
Total Energy	-1400.14313000	Eh
Nuclear Repulsion	2219.98923836	Eh
Electronic Energy	-3620.13236835	Eh
One Electron Energy	-6324.35332604	Eh
Two Electron Energy	2704.22095769	Eh
Potential Energy	-2795.40252739	Eh
Kinetic Energy	1395.25939740	Eh
Virial Ratio	2.00350023
Dispersion correction	-0.030675987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.39816	47.76988	-1.62828
y	-5.34475	4.98913	-0.35562
z	1.78442	-1.04426	0.74015
μ [Debye]			4.63527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14313	Eh
Final Single Point Energy	-1400.17380598
Nuclear Repulsion	2219.98923836	Eh
Dispersion correction	-0.030675987	Eh

Report data

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