etaconazole_RR_CONF32_gas

Title:	etaconazole_RR_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209671
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_RR_CONF32_gas
Cl	0.006978	1.121669	-2.227237
Cl	2.959926	4.401402	0.749908
O	-1.371176	-0.616983	-0.282497
O	-0.340308	-1.305749	1.564854
N	-0.003666	-3.070730	-0.614752
N	0.275819	-4.087684	0.206430
N	-1.420690	-4.625629	-1.158029
C	-0.114334	-0.788337	0.294259
C	-2.332069	-0.420828	0.744208
C	-1.556041	-0.763500	2.026301
C	0.684349	-1.816528	-0.512498
C	0.655535	0.531442	0.367301
C	-2.893346	0.990022	0.741933
C	-3.624449	1.351873	-0.541304
C	0.744038	1.432444	-0.692775
C	1.336191	0.858377	1.536496
C	1.448906	2.621659	-0.580632
C	2.046388	2.038114	1.673231
C	-1.024333	-3.407446	-1.418342
C	2.090944	2.920144	0.607953
C	-0.593300	-4.996447	-0.156694
H	-3.141384	-1.137326	0.568303
H	-1.386225	0.133320	2.635650
H	-2.055087	-1.509314	2.644253
H	1.641871	-1.998257	-0.027420
H	0.882149	-1.426456	-1.510642
H	-3.576990	1.075018	1.593024
H	-2.083437	1.701783	0.928573
H	-4.447360	0.663155	-0.738394
H	-4.044163	2.355382	-0.479459
H	-2.953802	1.325477	-1.398437
H	1.307796	0.167463	2.367775
H	1.495790	3.304656	-1.416754
H	2.558741	2.266159	2.597058
H	-1.431789	-2.744795	-2.165165
H	-0.630809	-5.966479	0.313519

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	1.730437
Cl2	C20	1.723197
O3	C9	1.419829
O3	C8	1.393435
O4	C10	1.408891
O4	C8	1.390392
N5	C11	1.434170
N5	C19	1.341975
N5	N6	1.336655
N6	C21	1.308846
N7	C21	1.350834
N7	C19	1.307223
C8	C11	1.531642
C8	C12	1.529657
C9	C10	1.537337
C9	C13	1.518399
C9	H22	1.095127
C10	H23	1.097465
C10	H24	1.089564
C11	H26	1.089758
C11	H25	1.088657
C12	C15	1.394058
C12	C16	1.391832
C13	C14	1.520574
C13	H27	1.094965
C13	H28	1.094254
C14	H29	1.091036
C14	H30	1.089502
C14	H31	1.088642
C15	C17	1.386956
C16	C18	1.383783
C16	H32	1.081292
C17	C20	1.383488
C17	H33	1.080640
C18	C20	1.383756
C18	H34	1.080725
C19	H35	1.078365
C21	H36	1.078642

Total SCF energy

	Value	Units
Total Energy	-1777.70149366	Eh
Nuclear Repulsion	2038.53776354	Eh
Electronic Energy	-3816.23925720	Eh
One Electron Energy	-6490.23038181	Eh
Two Electron Energy	2673.99112461	Eh
Potential Energy	-3550.52204603	Eh
Kinetic Energy	1772.82055236	Eh
Virial Ratio	2.00275321
Dispersion correction	-0.020891115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.98645	20.79308	-0.19336
y	-9.35327	10.66096	1.30769
z	7.49508	-6.85057	0.64451
μ [Debye]			3.73812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70149366	Eh
Final Single Point Energy	-1777.72238478
Nuclear Repulsion	2038.53776354	Eh
Dispersion correction	-0.020891115	Eh

Report data

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