etaconazole_RS_CONF4_water

Title:	etaconazole_RS_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209315
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_CONF4_water
Cl	0.088429	-0.251550	-2.701922
Cl	4.182169	-2.044589	0.197325
O	-2.223263	-0.152690	-0.855054
O	-1.925241	0.330988	1.289356
N	-0.147572	2.556783	0.417375
N	1.081736	2.687888	-0.091149
N	1.062356	3.270189	2.075800
C	-1.326882	0.441682	0.027041
C	-2.764773	-1.284163	-0.182773
C	-2.673415	-0.878754	1.298750
C	-1.205617	1.926941	-0.329312
C	0.040962	-0.240764	0.031993
C	-4.170811	-1.555915	-0.673434
C	-4.762772	-2.791514	-0.011469
C	0.740639	-0.561578	-1.128593
C	0.676156	-0.487416	1.245504
C	2.007713	-1.122817	-1.088265
C	1.943768	-1.038945	1.317226
C	-0.137348	2.892016	1.709307
C	2.598405	-1.355126	0.141116
C	1.763726	3.120389	0.935773
H	-2.133413	-2.160513	-0.375278
H	-3.650781	-0.668927	1.738310
H	-2.180695	-1.644541	1.901987
H	-2.149734	2.428543	-0.117597
H	-0.988155	2.051031	-1.387232
H	-4.152686	-1.696965	-1.756534
H	-4.797856	-0.683245	-0.471036
H	-4.162593	-3.679451	-0.215678
H	-4.832364	-2.681767	1.072356
H	-5.769686	-2.982769	-0.380806
H	0.175672	-0.238071	2.170214
H	2.526293	-1.366413	-2.004797
H	2.406295	-1.213922	2.278197
H	-1.016947	2.866192	2.332190
H	2.815755	3.345010	0.857311

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	1.731144
Cl2	C20	1.728244
O3	C9	1.423175
O3	C8	1.390996
O4	C10	1.422437
O4	C8	1.401330
N5	C11	1.440035
N5	N6	1.336781
N5	C19	1.334756
N6	C21	1.306421
N7	C21	1.346856
N7	C19	1.310199
C8	C11	1.532216
C8	C12	1.528645
C9	C10	1.538705
C9	C13	1.513783
C9	H22	1.097116
C10	H24	1.092290
C10	H23	1.092009
C11	H25	1.089855
C11	H26	1.087144
C12	C15	1.392634
C12	C16	1.391732
C13	C14	1.521618
C13	H28	1.093482
C13	H27	1.092396
C14	H30	1.091588
C14	H29	1.091031
C14	H31	1.089433
C15	C17	1.386395
C16	C18	1.384257
C16	H32	1.080623
C17	C20	1.383569
C17	H33	1.080877
C18	C20	1.382662
C18	H34	1.080747
C19	H35	1.078121
C21	H36	1.078599

Solvation input


CPCM Dielectric	-0.02655677Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71767641	Eh
Nuclear Repulsion	2059.04620265	Eh
Electronic Energy	-3836.76387906	Eh
One Electron Energy	-6532.00597509	Eh
Two Electron Energy	2695.24209603	Eh
Potential Energy	-3550.54086742	Eh
Kinetic Energy	1772.82319101	Eh
Virial Ratio	2.00276084
Dispersion correction	-0.021182603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.88208	29.71514	-2.16694
y	-4.57719	3.30070	-1.27649
z	8.77745	-8.30803	0.46942
μ [Debye]			6.50293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71767641	Eh
Final Single Point Energy	-1777.73885902
CPCM Dielectric	-0.02655677	Eh
Nuclear Repulsion	2059.04620265	Eh
Dispersion correction	-0.021182603	Eh

Report data

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