etaconazole_RS_CONF107_gas

Title:	etaconazole_RS_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209489
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF107_gas
Cl	0.607617	-1.541495	2.447028
Cl	4.440232	-1.617641	-1.249832
O	-1.918608	0.228850	-0.843021
O	-1.903856	-1.079678	0.958660
N	-0.513738	2.274693	0.630200
N	-1.167605	3.135625	-0.155227
N	1.012565	3.656251	-0.066605
C	-1.196433	-0.072780	0.310354
C	-2.704946	-0.896588	-1.209459
C	-2.456014	-1.883468	-0.058074
C	-1.180138	1.153916	1.231027
C	0.223302	-0.508042	-0.058611
C	-4.154294	-0.477333	-1.401501
C	-4.786848	0.201805	-0.195596
C	1.082735	-1.154720	0.828181
C	0.726864	-0.197144	-1.318390
C	2.376374	-1.502136	0.466800
C	2.014675	-0.528187	-1.700932
C	0.788769	2.598379	0.667197
C	2.832732	-1.188217	-0.801083
C	-0.215895	3.945133	-0.547622
H	-2.327389	-1.312068	-2.150983
H	-3.366594	-2.348488	0.321764
H	-1.762190	-2.678112	-0.355478
H	-0.680164	0.903624	2.166259
H	-2.205268	1.442866	1.458561
H	-4.722026	-1.371633	-1.676070
H	-4.212099	0.190122	-2.264690
H	-5.832543	0.432422	-0.396793
H	-4.760521	-0.422018	0.698898
H	-4.285220	1.141147	0.033456
H	0.093760	0.329899	-2.018040
H	3.018731	-2.009497	1.172370
H	2.377535	-0.268201	-2.685058
H	1.519498	2.042851	1.235593
H	-0.414265	4.780966	-1.199970

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	1.730895
Cl2	C20	1.723321
O3	C9	1.420991
O3	C8	1.393840
O4	C10	1.408796
O4	C8	1.390896
N5	C11	1.435696
N5	C19	1.342634
N5	N6	1.336279
N6	C21	1.309591
N7	C21	1.350535
N7	C19	1.306768
C8	C11	1.533847
C8	C12	1.530110
C9	C10	1.536745
C9	C13	1.520942
C9	H22	1.096194
C10	H24	1.096038
C10	H23	1.090723
C11	H25	1.089623
C11	H26	1.089108
C12	C15	1.393993
C12	C16	1.391860
C13	C14	1.521696
C13	H27	1.094294
C13	H28	1.092672
C14	H30	1.090856
C14	H29	1.089561
C14	H31	1.089247
C15	C17	1.387370
C16	C18	1.383613
C16	H32	1.080789
C17	C20	1.383595
C17	H33	1.080679
C18	C20	1.383685
C18	H34	1.080631
C19	H35	1.079653
C21	H36	1.078668

Total SCF energy

	Value	Units
Total Energy	-1777.69885862	Eh
Nuclear Repulsion	2058.03975398	Eh
Electronic Energy	-3835.73861261	Eh
One Electron Energy	-6529.41147192	Eh
Two Electron Energy	2693.67285932	Eh
Potential Energy	-3550.51273780	Eh
Kinetic Energy	1772.81387918	Eh
Virial Ratio	2.00275549
Dispersion correction	-0.021624157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.71820	31.84935	-0.86885
y	5.21366	-6.43053	-1.21687
z	-6.87188	6.66823	-0.20365
μ [Debye]			3.83563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69885862	Eh
Final Single Point Energy	-1777.72048278
Nuclear Repulsion	2058.03975398	Eh
Dispersion correction	-0.021624157	Eh

Report data

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