etaconazole_RR_CONF18_water

Title:	etaconazole_RR_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209557
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_CONF18_water
Cl	-0.392120	0.781233	-2.550587
Cl	3.692521	2.530709	0.385180
O	-2.446848	-0.080087	-0.597339
O	-1.843961	-1.035044	1.313174
N	0.139827	-2.628523	-0.393676
N	0.359288	-3.211438	0.786760
N	2.280829	-2.999007	-0.355648
C	-1.385594	-0.738885	0.026717
C	-3.166272	0.652621	0.394003
C	-2.641129	0.068745	1.715662
C	-1.129940	-2.046326	-0.734443
C	-0.121314	0.121187	0.090120
C	-2.958813	2.150108	0.262834
C	-3.825208	2.918523	1.250225
C	0.382374	0.824278	-1.002064
C	0.618060	0.167548	1.268844
C	1.549478	1.568605	-0.921434
C	1.786625	0.900981	1.379539
C	1.292643	-2.494385	-1.049937
C	2.239419	1.602753	0.277127
C	1.648948	-3.420204	0.755242
H	-4.226192	0.420541	0.256840
H	-2.044894	0.800071	2.273336
H	-3.432007	-0.297882	2.368084
H	-1.129255	-1.855957	-1.805363
H	-1.927767	-2.756819	-0.524183
H	-1.904841	2.395060	0.422665
H	-3.205101	2.456872	-0.755900
H	-4.884832	2.706364	1.098414
H	-3.584883	2.672751	2.286457
H	-3.684668	3.992723	1.133801
H	0.277461	-0.381990	2.134514
H	1.913517	2.107682	-1.784755
H	2.330078	0.917924	2.313552
H	1.360860	-2.048100	-2.029921
H	2.160916	-3.902191	1.573237

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	1.731940
Cl2	C20	1.727508
O3	C9	1.427302
O3	C8	1.396324
O4	C10	1.419797
O4	C8	1.397420
N5	C11	1.437840
N5	N6	1.334684
N5	C19	1.333288
N6	C21	1.306828
N7	C21	1.345644
N7	C19	1.308890
C8	C11	1.534316
C8	C12	1.530408
C9	C10	1.537358
C9	C13	1.517469
C9	H22	1.093666
C10	H23	1.096054
C10	H24	1.088833
C11	H26	1.088824
C11	H25	1.087709
C12	C15	1.393163
C12	C16	1.392197
C13	C14	1.521855
C13	H27	1.093803
C13	H28	1.092054
C14	H30	1.091759
C14	H29	1.091266
C14	H31	1.089592
C15	C17	1.386599
C16	C18	1.384096
C16	H32	1.080456
C17	C20	1.383377
C17	H33	1.080949
C18	C20	1.383047
C18	H34	1.080744
C19	H35	1.078978
C21	H36	1.078674

Solvation input


CPCM Dielectric	-0.02863459Eh
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	-1777.71713997	Eh
Nuclear Repulsion	2083.11005523	Eh
Electronic Energy	-3860.82719519	Eh
One Electron Energy	-6579.98435383	Eh
Two Electron Energy	2719.15715864	Eh
Potential Energy	-3550.55463931	Eh
Kinetic Energy	1772.83749934	Eh
Virial Ratio	2.00275245
Dispersion correction	-0.022291579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.98041	23.27499	-1.70542
y	1.90791	-0.71596	1.19195
z	11.71319	-11.45437	0.25881
μ [Debye]			5.32941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71713997	Eh
Final Single Point Energy	-1777.73943154
CPCM Dielectric	-0.02863459	Eh
Nuclear Repulsion	2083.11005523	Eh
Dispersion correction	-0.022291579	Eh

Report data

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