etaconazole_RS_CONF91_gas

Title:	etaconazole_RS_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437821
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_CONF91_gas
Cl	0.556361	-0.265513	-2.475447
Cl	3.930131	-3.763587	-0.297828
O	-1.406125	0.305876	-0.342155
O	-0.728790	0.463904	1.789971
N	-0.668859	2.921827	0.451734
N	-1.482827	3.391472	-0.497972
N	-1.999146	4.291690	1.490771
C	-0.290790	0.500351	0.454418
C	-2.373925	-0.396899	0.413082
C	-2.101754	0.121623	1.818997
C	0.293984	1.893118	0.177522
C	0.768188	-0.577311	0.234875
C	-3.755188	-0.099765	-0.127228
C	-3.955883	-0.589879	-1.553785
C	1.193815	-0.972817	-1.033080
C	1.368381	-1.193805	1.328571
C	2.162926	-1.951062	-1.201552
C	2.338728	-2.169984	1.185347
C	-0.996581	3.465007	1.634794
C	2.728163	-2.545822	-0.087934
C	-2.258902	4.209926	0.167314
H	-2.177266	-1.478614	0.361721
H	-2.707137	1.006333	2.047205
H	-2.276343	-0.630044	2.590913
H	0.605683	1.985195	-0.860510
H	1.170096	2.041987	0.810090
H	-3.929896	0.977997	-0.070786
H	-4.486251	-0.572755	0.535024
H	-3.261052	-0.105909	-2.238379
H	-3.804708	-1.667821	-1.630342
H	-4.966952	-0.374685	-1.897994
H	1.063130	-0.907037	2.324380
H	2.469837	-2.243181	-2.195632
H	2.783233	-2.632868	2.054909
H	-0.479916	3.234955	2.553363
H	-3.037576	4.776301	-0.319067

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	1.728308
Cl2	C20	1.723872
O3	C9	1.414536
O3	C8	1.384313
O4	C8	1.406014
O4	C10	1.415284
N5	C11	1.435445
N5	C19	1.342415
N5	N6	1.336058
N6	C21	1.309490
N7	C21	1.351184
N7	C19	1.307396
C8	C11	1.535719
C8	C12	1.526758
C9	C10	1.523003
C9	C13	1.512650
C9	H22	1.100645
C10	H23	1.096029
C10	H24	1.091485
C11	H25	1.087725
C11	H26	1.090815
C12	C16	1.391570
C12	C15	1.394738
C13	H28	1.093961
C13	C14	1.521695
C13	H27	1.093288
C14	H30	1.091180
C14	H31	1.089518
C14	H29	1.088892
C15	C17	1.387272
C16	H32	1.080301
C16	C18	1.383840
C17	C20	1.383249
C17	H33	1.080612
C18	C20	1.383531
C18	H34	1.080733
C19	H35	1.078719
C21	H36	1.078740

Total SCF energy

	Value	Units
Total Energy	-1777.70223994	Eh
Nuclear Repulsion	2029.65598647	Eh
Electronic Energy	-3807.35822641	Eh
One Electron Energy	-6472.73430348	Eh
Two Electron Energy	2665.37607707	Eh
Potential Energy	-3550.51818346	Eh
Kinetic Energy	1772.81594352	Eh
Virial Ratio	2.00275623
Dispersion correction	-0.020492827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.16267	27.22566	0.06299
y	8.05789	-9.08610	-1.02821
z	7.90853	-7.27135	0.63718
μ [Debye]			3.07881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70223994	Eh
Final Single Point Energy	-1777.72273276
Nuclear Repulsion	2029.65598647	Eh
Dispersion correction	-0.020492827	Eh

Report data

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