etaconazole_RR_CONF4_gas

Title:	etaconazole_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437964
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF4_gas
Cl	0.513427	0.021140	2.944448
Cl	3.691676	2.761282	-0.333201
O	-2.057759	-0.547281	-0.716188
O	-2.040850	-0.284003	1.495832
N	0.027102	-2.558743	-0.457172
N	1.353055	-2.586854	-0.290269
N	0.819203	-3.114764	-2.402654
C	-1.240857	-0.652484	0.420272
C	-3.128682	0.348272	-0.439473
C	-2.873394	0.745265	1.019283
C	-0.840837	-2.120425	0.600666
C	-0.009737	0.239311	0.268705
C	-3.157900	1.518209	-1.404836
C	-4.360097	2.420491	-1.158231
C	0.822648	0.572476	1.335303
C	0.361112	0.693197	-0.992918
C	1.955962	1.351105	1.157724
C	1.490812	1.464912	-1.197606
C	-0.273672	-2.868616	-1.727871
C	2.281003	1.794784	-0.111301
C	1.785787	-2.925979	-1.478740
H	-4.066845	-0.213662	-0.527193
H	-2.376878	1.723077	1.084019
H	-3.775584	0.775810	1.629016
H	-1.743337	-2.733263	0.620427
H	-0.310983	-2.257469	1.540642
H	-2.231556	2.091386	-1.309626
H	-3.188497	1.137471	-2.428322
H	-4.393427	3.231858	-1.883775
H	-5.297943	1.868771	-1.242045
H	-4.333613	2.877054	-0.167311
H	-0.246498	0.428515	-1.846104
H	2.581245	1.598552	2.003463
H	1.753434	1.798728	-2.191265
H	-1.283808	-2.902871	-2.104138
H	2.837007	-3.047905	-1.686951

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	C15	1.728854
Cl2	C20	1.724342
O3	C8	1.403545
O3	C9	1.423187
O4	C8	1.390179
O4	C10	1.406990
N5	N6	1.336712
N5	C19	1.342074
N5	C11	1.436824
N6	C21	1.309475
N7	C21	1.350386
N7	C19	1.307783
C8	C11	1.532126
C8	C12	1.527720
C9	H22	1.097094
C9	C10	1.533214
C9	C13	1.517080
C10	H24	1.089337
C10	H23	1.098561
C11	H26	1.087695
C11	H25	1.091085
C12	C15	1.393375
C12	C16	1.391127
C13	H27	1.093485
C13	H28	1.092438
C13	C14	1.523222
C14	H30	1.091318
C14	H31	1.091363
C14	H29	1.088963
C15	C17	1.386434
C16	H32	1.080358
C16	C18	1.383352
C17	C20	1.383086
C17	H33	1.080501
C18	C20	1.383212
C18	H34	1.080630
C19	H35	1.078483
C21	H36	1.078555

Total SCF energy

	Value	Units
Total Energy	-1777.70076226	Eh
Nuclear Repulsion	2060.97881021	Eh
Electronic Energy	-3838.67957248	Eh
One Electron Energy	-6535.47184296	Eh
Two Electron Energy	2696.79227048	Eh
Potential Energy	-3550.51369794	Eh
Kinetic Energy	1772.81293567	Eh
Virial Ratio	2.00275710
Dispersion correction	-0.021408251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.21684	28.48901	-1.72783
y	1.94338	-1.13873	0.80464
z	-11.76551	11.82813	0.06263
μ [Debye]			4.84730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70076226	Eh
Final Single Point Energy	-1777.72217051
Nuclear Repulsion	2060.97881021	Eh
Dispersion correction	-0.021408251	Eh

Report data

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