ipconazole_RRR_CONF4_gas

Title:	ipconazole_RRR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436709
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_RRR_CONF4_gas
Cl	4.036592	3.153520	1.462800
O	-2.682454	-0.740305	-1.282498
N	-1.013593	1.138808	0.281470
N	-1.535471	1.713035	-0.807666
N	-0.323446	3.201436	0.335351
C	-1.550429	-1.151761	-0.560520
C	-1.802171	-2.620351	-0.125779
C	-0.334596	-1.266529	-1.520595
C	-1.303647	-3.468345	-1.326429
C	-0.738490	-2.482317	-2.352961
C	-3.235118	-3.010621	0.276148
C	-1.315087	-0.234340	0.646860
C	1.025918	-1.525102	-0.850455
C	-3.237280	-4.453531	0.783883
C	-3.887616	-2.119183	1.328043
C	1.747825	-0.340929	-0.264354
C	-0.296720	2.045048	0.952930
C	1.994779	0.802533	-1.020860
C	2.243972	-0.377508	1.034564
C	2.692954	1.877434	-0.499314
C	2.952776	0.686942	1.573412
C	-1.090082	2.946297	-0.737621
C	3.170373	1.814640	0.800828
H	-1.159791	-2.823168	0.741757
H	-0.258275	-0.369610	-2.141940
H	-2.112739	-4.058279	-1.758897
H	-0.542491	-4.182174	-1.006117
H	0.095537	-2.895229	-2.923422
H	-1.509326	-2.200660	-3.069379
H	-3.854121	-2.962901	-0.624759
H	-0.481965	-0.595393	1.249684
H	-2.198709	-0.231718	1.283661
H	1.680374	-1.957633	-1.614021
H	0.935016	-2.301512	-0.085061
H	-2.551683	0.191181	-1.517682
H	-2.823424	-5.156555	0.060776
H	-2.650710	-4.543756	1.701775
H	-4.251596	-4.783898	1.012273
H	-4.850423	-2.536982	1.627238
H	-4.079466	-1.115771	0.953168
H	-3.279147	-2.047863	2.233828
H	0.234867	1.818954	1.864039
H	1.631829	0.865770	-2.039270
H	2.085069	-1.261057	1.642474
H	2.857923	2.763689	-1.095484
H	3.334362	0.636438	2.584133
H	-1.332854	3.681703	-1.488504

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	1.726598
O2	C6	1.404289
O2	H35	0.969577
N3	C17	1.336427
N3	C12	1.452565
N3	N4	1.337277
N4	C22	1.313093
N5	C17	1.311240
N5	C22	1.343166
C6	C12	1.534540
C6	C7	1.552137
C6	C8	1.553437
C7	C11	1.538569
C7	C9	1.552153
C7	H24	1.098365
C8	H25	1.093782
C8	C10	1.527777
C8	C13	1.538488
C9	H26	1.090725
C9	H27	1.091563
C9	C10	1.531477
C10	H28	1.091569
C10	H29	1.089391
C11	C14	1.529637
C11	H30	1.094109
C11	C15	1.525417
C12	H32	1.089179
C12	H31	1.089885
C13	C16	1.505633
C13	H34	1.094031
C13	H33	1.094728
C14	H37	1.093037
C14	H38	1.090936
C14	H36	1.090139
C15	H41	1.093512
C15	H40	1.088197
C15	H39	1.091362
C16	C18	1.393123
C16	C19	1.390931
C17	H42	1.078806
C18	C20	1.383789
C18	H43	1.083001
C19	H44	1.084188
C19	C21	1.387737
C20	C23	1.386449
C20	H45	1.080778
C21	C23	1.384174
C21	H46	1.081534
C22	H47	1.078696

Total SCF energy

	Value	Units
Total Energy	-1400.13962177	Eh
Nuclear Repulsion	2214.61541904	Eh
Electronic Energy	-3614.75504082	Eh
One Electron Energy	-6313.42282760	Eh
Two Electron Energy	2698.66778678	Eh
Potential Energy	-2795.39566231	Eh
Kinetic Energy	1395.25604054	Eh
Virial Ratio	2.00350013
Dispersion correction	-0.030311617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.94679	29.00082	0.05403
y	-37.64795	36.49059	-1.15736
z	-4.49013	4.62651	0.13639
μ [Debye]			2.96530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13962177	Eh
Final Single Point Energy	-1400.16993339
Nuclear Repulsion	2214.61541904	Eh
Dispersion correction	-0.030311617	Eh

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