ipconazole_RSR_CONF112_gas

Title:	ipconazole_RSR_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208277
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_CONF112_gas
Cl	5.270502	3.085362	-0.499720
O	-2.228410	-1.190374	1.264711
N	-0.769052	-2.663985	-0.872068
N	-0.549967	-3.339585	0.260372
N	1.206683	-3.541227	-1.110721
C	-2.053430	-0.697809	-0.035528
C	-3.278806	0.178976	-0.463838
C	-0.809443	0.240247	-0.139913
C	-2.682722	1.551601	-0.825009
C	-1.387659	1.647033	-0.036315
C	-4.483107	0.284231	0.493572
C	-1.958734	-1.861244	-1.037130
C	0.307561	-0.037823	0.871665
C	-5.193608	-1.049428	0.714558
C	-4.225892	1.006114	1.813564
C	1.555492	0.738990	0.556860
C	0.291337	-2.791651	-1.676402
C	1.762936	2.018926	1.061372
C	2.532579	0.198607	-0.274545
C	2.898031	2.747174	0.741636
C	3.674700	0.910577	-0.604864
C	0.646548	-3.849988	0.072879
C	3.848651	2.187126	-0.095695
H	-3.703333	-0.260798	-1.374408
H	-0.384723	0.134744	-1.148105
H	-3.375190	2.369875	-0.618958
H	-2.459550	1.598345	-1.894531
H	-0.709018	2.411092	-0.416948
H	-1.594080	1.885564	1.011471
H	-5.188618	0.913388	-0.064554
H	-1.940948	-1.473942	-2.056290
H	-2.833370	-2.508368	-0.940191
H	0.562237	-1.098915	0.895859
H	-0.047119	0.213784	1.873499
H	-1.648664	-1.953215	1.397483
H	-4.622028	-1.719162	1.352597
H	-6.163442	-0.887221	1.188036
H	-5.382761	-1.561762	-0.232075
H	-3.542145	0.458013	2.457161
H	-5.165102	1.131179	2.355384
H	-3.819649	2.006900	1.658108
H	0.349900	-2.334180	-2.652224
H	1.027278	2.459131	1.723696
H	2.410874	-0.807563	-0.660365
H	3.044696	3.739647	1.145022
H	4.427300	0.472499	-1.245876
H	1.125485	-4.466809	0.816732

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	1.729660
O2	C6	1.401378
O2	H35	0.967295
N3	C12	1.444639
N3	C17	1.337040
N3	N4	1.336733
N4	C22	1.314273
N5	C22	1.345360
N5	C17	1.311380
C6	C7	1.566444
C6	C8	1.561521
C6	C12	1.538101
C7	C11	1.542094
C7	C9	1.539435
C7	H24	1.096705
C8	C13	1.532420
C8	C10	1.524504
C8	H25	1.099076
C9	C10	1.519320
C9	H27	1.093558
C9	H26	1.091577
C10	H29	1.094240
C10	H28	1.090514
C11	C14	1.527185
C11	C15	1.526320
C11	H30	1.097765
C12	H32	1.092316
C12	H31	1.090416
C13	C16	1.503287
C13	H34	1.092143
C13	H33	1.091495
C14	H38	1.092876
C14	H37	1.091362
C14	H36	1.087355
C15	H40	1.091479
C15	H41	1.091225
C15	H39	1.087263
C16	C19	1.392102
C16	C18	1.391331
C17	H42	1.079323
C18	C20	1.386008
C18	H43	1.083350
C19	C21	1.385804
C19	H44	1.084457
C20	C23	1.385083
C20	H45	1.081311
C21	C23	1.385312
C21	H46	1.081303
C22	H47	1.078502

Total SCF energy

	Value	Units
Total Energy	-1400.14076236	Eh
Nuclear Repulsion	2137.52210693	Eh
Electronic Energy	-3537.66286929	Eh
One Electron Energy	-6159.03960162	Eh
Two Electron Energy	2621.37673233	Eh
Potential Energy	-2795.39078596	Eh
Kinetic Energy	1395.25002360	Eh
Virial Ratio	2.00350528
Dispersion correction	-0.028082428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.72894	43.56344	-1.16550
y	-3.43674	3.43056	-0.00618
z	5.18045	-5.80239	-0.62194
μ [Debye]			3.35791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14076236	Eh
Final Single Point Energy	-1400.16884479
Nuclear Repulsion	2137.52210693	Eh
Dispersion correction	-0.028082428	Eh

Report data

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