etaconazole_RS_CONF37_water

Title:	etaconazole_RS_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437747
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_RS_CONF37_water
Cl	1.102316	0.043387	-2.314540
Cl	4.276808	-3.604134	-0.080579
O	-1.275160	0.127960	-0.594279
O	-1.090781	-0.061762	1.624933
N	-0.869835	2.630914	0.698207
N	-1.344799	3.272474	-0.372384
N	-2.520300	3.823549	1.457687
C	-0.371123	0.227855	0.463971
C	-2.461592	-0.536440	-0.161332
C	-2.102192	-0.983503	1.251577
C	0.178120	1.652429	0.595507
C	0.797605	-0.742267	0.287858
C	-3.658798	0.395524	-0.216492
C	-3.916146	0.974777	-1.597376
C	1.496333	-0.887118	-0.909662
C	1.232437	-1.497717	1.372791
C	2.564066	-1.763990	-1.032295
C	2.294393	-2.381225	1.279445
C	-1.585918	2.960494	1.774922
C	2.949644	-2.508810	0.068028
C	-2.327655	3.970794	0.132004
H	-2.634666	-1.397724	-0.813191
H	-2.927261	-0.899896	1.958177
H	-1.727910	-2.012001	1.273566
H	0.797913	1.910920	-0.259359
H	0.807707	1.711235	1.482956
H	-3.532893	1.200827	0.513220
H	-4.530227	-0.178926	0.109621
H	-3.076038	1.577103	-1.940028
H	-4.090870	0.187018	-2.333188
H	-4.798432	1.615467	-1.588895
H	0.730780	-1.399681	2.325031
H	3.086013	-1.859063	-1.974329
H	2.601610	-2.955461	2.142091
H	-1.380493	2.575131	2.760522
H	-2.927911	4.624509	-0.481368

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	1.730541
Cl2	C20	1.727189
O3	C8	1.395405
O3	C9	1.427057
O4	C8	1.396287
O4	C10	1.418433
N5	C11	1.437425
N5	C19	1.334434
N5	N6	1.335423
N6	C21	1.306929
N7	C21	1.347675
N7	C19	1.310943
C8	C11	1.532443
C8	C12	1.529077
C9	C10	1.524908
C9	C13	1.518190
C9	H22	1.093931
C10	H24	1.094705
C10	H23	1.089501
C11	H26	1.089681
C11	H25	1.087086
C12	C15	1.394007
C12	C16	1.391712
C13	H27	1.094004
C13	C14	1.519409
C13	H28	1.093495
C14	H30	1.092022
C14	H31	1.090406
C14	H29	1.089031
C15	C17	1.387082
C16	C18	1.384576
C16	H32	1.080755
C17	H33	1.081155
C17	C20	1.383524
C18	H34	1.080873
C18	C20	1.383171
C19	H35	1.078013
C21	H36	1.078831

Solvation input


CPCM Dielectric	-0.02687477Eh
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	-1777.71852804	Eh
Nuclear Repulsion	2040.22766051	Eh
Electronic Energy	-3817.94618855	Eh
One Electron Energy	-6494.14229553	Eh
Two Electron Energy	2676.19610698	Eh
Potential Energy	-3550.53829013	Eh
Kinetic Energy	1772.81976209	Eh
Virial Ratio	2.00276326
Dispersion correction	-0.021446270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.55529	29.66225	0.10696
y	9.16052	-10.84773	-1.68721
z	6.23575	-5.02340	1.21235
μ [Debye]			5.28786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71852804	Eh
Final Single Point Energy	-1777.73997431
CPCM Dielectric	-0.02687477	Eh
Nuclear Repulsion	2040.22766051	Eh
Dispersion correction	-0.021446270	Eh

Report data

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