etaconazole_RR_CONF84_gas

Title:	etaconazole_RR_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437943
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_CONF84_gas
Cl	0.545190	-0.114389	2.882553
Cl	3.418793	2.898596	-0.435605
O	-2.262234	-0.527009	-0.625349
O	-2.090062	-0.407589	1.593790
N	-0.018711	-2.513608	-0.538981
N	-0.441598	-2.759557	-1.781930
N	1.799410	-2.823793	-1.689094
C	-1.370470	-0.692351	0.436827
C	-3.337858	0.306103	-0.210278
C	-2.984914	0.621725	1.245433
C	-0.928620	-2.160657	0.513628
C	-0.164843	0.233032	0.260374
C	-3.480221	1.531956	-1.091561
C	-3.780301	1.197945	-2.545195
C	0.723815	0.539428	1.289055
C	0.119308	0.752628	-0.999372
C	1.821295	1.362865	1.083726
C	1.212953	1.566770	-1.232339
C	1.322827	-2.547140	-0.504170
C	2.055382	1.876376	-0.179061
C	0.679900	-2.942767	-2.434452
H	-4.258750	-0.287449	-0.265388
H	-2.512307	1.608641	1.337320
H	-3.841290	0.584859	1.918033
H	-1.806964	-2.802817	0.457414
H	-0.432867	-2.338466	1.467324
H	-4.289301	2.144914	-0.681470
H	-2.572078	2.137522	-1.020019
H	-3.883289	2.105019	-3.140122
H	-2.987968	0.596295	-2.989551
H	-4.710229	0.635009	-2.639892
H	-0.530662	0.501960	-1.825476
H	2.487347	1.593325	1.902955
H	1.409019	1.950057	-2.223480
H	1.893209	-2.369603	0.395289
H	0.691709	-3.180134	-3.486778

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	1.731652
Cl2	C20	1.723264
O3	C8	1.396710
O3	C9	1.422437
O4	C8	1.391929
O4	C10	1.407693
N5	N6	1.335757
N5	C19	1.342408
N5	C11	1.435442
N6	C21	1.310385
N7	C19	1.306795
N7	C21	1.350191
C8	C11	1.535269
C8	C12	1.530035
C9	H22	1.096988
C9	C10	1.530778
C9	C13	1.516457
C10	H23	1.098091
C10	H24	1.089555
C11	H25	1.089503
C11	H26	1.089460
C12	C15	1.393476
C12	C16	1.392006
C13	H28	1.093870
C13	C14	1.521402
C13	H27	1.094761
C14	H30	1.089599
C14	H29	1.089646
C14	H31	1.091160
C15	C17	1.387325
C16	C18	1.383170
C16	H32	1.080622
C17	C20	1.383156
C17	H33	1.080682
C18	C20	1.383813
C18	H34	1.080607
C19	H35	1.079760
C21	H36	1.078829

Total SCF energy

	Value	Units
Total Energy	-1777.69911736	Eh
Nuclear Repulsion	2068.99656714	Eh
Electronic Energy	-3846.69568450	Eh
One Electron Energy	-6551.38760315	Eh
Two Electron Energy	2704.69191865	Eh
Potential Energy	-3550.51441005	Eh
Kinetic Energy	1772.81529269	Eh
Virial Ratio	2.00275484
Dispersion correction	-0.021755795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.99424	26.75039	-1.24385
y	-0.85084	1.66231	0.81147
z	-12.81729	13.32862	0.51133
μ [Debye]			3.99240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69911736	Eh
Final Single Point Energy	-1777.72087316
Nuclear Repulsion	2068.99656714	Eh
Dispersion correction	-0.021755795	Eh

Report data

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