etaconazole_RS_CONF126_gas

Title:	etaconazole_RS_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209486
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_CONF126_gas
Cl	1.148147	0.369406	-2.208778
Cl	4.157601	-3.663812	-0.463680
O	-1.265677	0.277245	-0.507384
O	-1.084209	-0.210347	1.670946
N	-0.846330	2.609825	0.909699
N	-1.556301	2.807510	2.023722
N	-2.342742	4.084137	0.354728
C	-0.366378	0.221716	0.549036
C	-2.258581	-0.702659	-0.255843
C	-2.366662	-0.642438	1.264592
C	0.191996	1.624278	0.829167
C	0.780317	-0.748502	0.263799
C	-3.521736	-0.408855	-1.042740
C	-4.119211	0.976524	-0.841417
C	1.494950	-0.749443	-0.933633
C	1.163618	-1.670435	1.232918
C	2.530407	-1.642633	-1.164017
C	2.196581	-2.568813	1.028789
C	-1.335437	3.372413	-0.078357
C	2.872472	-2.551117	-0.178129
C	-2.438073	3.699930	1.645703
H	-1.881066	-1.691627	-0.555132
H	-3.120095	0.072985	1.605965
H	-2.587860	-1.618455	1.701616
H	0.885759	1.921999	0.044153
H	0.739141	1.606622	1.770653
H	-4.252506	-1.177473	-0.774347
H	-3.307700	-0.563568	-2.102800
H	-4.371724	1.177742	0.199422
H	-3.442435	1.762274	-1.168463
H	-5.038082	1.074156	-1.418553
H	0.634719	-1.688072	2.174961
H	3.061464	-1.626086	-2.105001
H	2.468570	-3.275023	1.800360
H	-0.927547	3.371829	-1.077333
H	-3.173096	4.096515	2.328568

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	1.731499
Cl2	C20	1.723713
O3	C9	1.417513
O3	C8	1.388469
O4	C10	1.412980
O4	C8	1.400229
N5	C11	1.433844
N5	C19	1.340530
N5	N6	1.335734
N6	C21	1.310280
N7	C21	1.350303
N7	C19	1.307202
C8	C11	1.535394
C8	C12	1.528919
C9	C10	1.525461
C9	C13	1.516934
C9	H22	1.100068
C10	H23	1.093630
C10	H24	1.092029
C11	H25	1.089124
C11	H26	1.089071
C12	C15	1.394469
C12	C16	1.391428
C13	C14	1.522098
C13	H27	1.093999
C13	H28	1.092463
C14	H29	1.089769
C14	H31	1.089469
C14	H30	1.087377
C15	C17	1.386736
C16	C18	1.384111
C16	H32	1.080505
C17	C20	1.383592
C17	H33	1.080623
C18	C20	1.383399
C18	H34	1.080755
C19	H35	1.079040
C21	H36	1.078816

Total SCF energy

	Value	Units
Total Energy	-1777.70046223	Eh
Nuclear Repulsion	2038.66732952	Eh
Electronic Energy	-3816.36779175	Eh
One Electron Energy	-6490.71990440	Eh
Two Electron Energy	2674.35211264	Eh
Potential Energy	-3550.51569674	Eh
Kinetic Energy	1772.81523451	Eh
Virial Ratio	2.00275563
Dispersion correction	-0.021375597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.89997	29.91542	0.01545
y	7.72926	-8.87537	-1.14611
z	5.88837	-5.98797	-0.09960
μ [Debye]			2.92442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70046223	Eh
Final Single Point Energy	-1777.72183783
Nuclear Repulsion	2038.66732952	Eh
Dispersion correction	-0.021375597	Eh

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