ipconazole_RSR_CONF44_gas

Title:	ipconazole_RSR_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208243
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_CONF44_gas
Cl	2.538550	4.733926	1.953850
O	-0.340279	-1.493945	0.850562
N	-1.159616	-3.400262	-1.236906
N	-0.225554	-3.940224	-0.448271
N	-0.361699	-5.081231	-2.364284
C	-1.013349	-1.084434	-0.306826
C	-1.954336	0.131666	0.001293
C	-0.056611	-0.615948	-1.451930
C	-1.406051	1.291984	-0.834734
C	-0.748455	0.620088	-2.030891
C	-2.179385	0.463298	1.481679
C	-1.906283	-2.231052	-0.822037
C	1.409516	-0.376411	-1.037374
C	-2.946700	1.777527	1.620182
C	-2.939645	-0.640346	2.212496
C	1.716088	0.879404	-0.266015
C	-1.224973	-4.095115	-2.377756
C	1.621582	0.943300	1.122575
C	2.107930	2.032126	-0.941752
C	1.874075	2.120516	1.807992
C	2.359372	3.220485	-0.273751
C	0.227892	-4.943265	-1.164583
C	2.233043	3.258648	1.104076
H	-2.946218	-0.111655	-0.408702
H	0.003117	-1.394357	-2.219841
H	-0.669496	1.861907	-0.264782
H	-2.188855	1.991707	-1.130138
H	-1.513811	0.315494	-2.752111
H	-0.065185	1.278250	-2.570229
H	-1.204791	0.594413	1.960447
H	-2.478734	-1.899740	-1.689159
H	-2.618091	-2.518809	-0.044643
H	1.987541	-0.348427	-1.964868
H	1.774849	-1.247773	-0.492061
H	0.005039	-2.389446	0.707791
H	-3.912212	1.729984	1.109418
H	-3.146201	1.995368	2.670393
H	-2.396926	2.626401	1.214577
H	-3.113580	-0.365170	3.254023
H	-2.399132	-1.584194	2.213482
H	-3.920760	-0.804201	1.757369
H	-1.906698	-3.851704	-3.178320
H	1.327517	0.064586	1.678095
H	2.222714	2.007062	-2.019044
H	1.791852	2.151963	2.885830
H	2.657120	4.105065	-0.819679
H	1.009693	-5.593172	-0.804634

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	1.729710
O2	C6	1.400096
O2	H35	0.970335
N3	C12	1.447992
N3	C17	1.337397
N3	N4	1.336404
N4	C22	1.313319
N5	C22	1.343851
N5	C17	1.310667
C6	C7	1.568213
C6	C8	1.563998
C6	C12	1.541916
C7	C11	1.533678
C7	C9	1.531632
C7	H24	1.100514
C8	C13	1.542324
C8	C10	1.530238
C8	H25	1.095069
C9	C10	1.521403
C9	H26	1.091866
C9	H27	1.090714
C10	H28	1.094854
C10	H29	1.091293
C11	C14	1.528121
C11	C15	1.526473
C11	H30	1.093729
C12	H32	1.092619
C12	H31	1.090582
C13	C16	1.505341
C13	H33	1.093225
C13	H34	1.090920
C14	H36	1.093322
C14	H37	1.090962
C14	H38	1.089658
C15	H41	1.093881
C15	H39	1.091217
C15	H40	1.087660
C16	C18	1.393268
C16	C19	1.392454
C17	H42	1.079306
C18	C20	1.385419
C18	H43	1.080377
C19	C21	1.386234
C19	H44	1.083680
C20	C23	1.385532
C20	H45	1.081427
C21	C23	1.384132
C21	H46	1.081283
C22	H47	1.078497

Total SCF energy

	Value	Units
Total Energy	-1400.14042176	Eh
Nuclear Repulsion	2169.60153103	Eh
Electronic Energy	-3569.74195279	Eh
One Electron Energy	-6223.44649785	Eh
Two Electron Energy	2653.70454505	Eh
Potential Energy	-2795.39332233	Eh
Kinetic Energy	1395.25290057	Eh
Virial Ratio	2.00350296
Dispersion correction	-0.028795186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.05242	23.15089	-0.90153
y	-7.84687	7.59346	-0.25341
z	-3.44043	2.62634	-0.81409
μ [Debye]			3.15400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14042176	Eh
Final Single Point Energy	-1400.16921695
Nuclear Repulsion	2169.60153103	Eh
Dispersion correction	-0.028795186	Eh

Report data

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