etaconazole_RR_CONF76_gas

Title:	etaconazole_RR_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437946
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_RR_CONF76_gas
Cl	-0.520537	0.928591	-2.428141
Cl	3.659220	2.645407	0.392014
O	-2.463342	0.000640	-0.402934
O	-1.751727	-1.049584	1.437245
N	0.117928	-2.582106	-0.429280
N	0.363363	-3.257921	0.696208
N	2.227241	-3.093591	-0.542245
C	-1.376566	-0.693358	0.144076
C	-3.353593	0.389382	0.634139
C	-2.605565	-0.026777	1.898207
C	-1.155635	-1.970669	-0.682194
C	-0.115248	0.169830	0.168483
C	-3.722885	1.861656	0.544148
C	-2.553530	2.831485	0.452816
C	0.323960	0.924937	-0.915533
C	0.685571	0.168712	1.306729
C	1.478131	1.690406	-0.853832
C	1.844446	0.919309	1.392701
C	1.244932	-2.483669	-1.151165
C	2.228143	1.688251	0.308556
C	1.636516	-3.547866	0.583383
H	-4.270698	-0.205089	0.538437
H	-2.038046	0.804109	2.335212
H	-3.259099	-0.438502	2.666731
H	-1.205461	-1.720063	-1.740520
H	-1.950025	-2.682900	-0.459897
H	-4.372575	2.004436	-0.322250
H	-4.341296	2.094386	1.417166
H	-2.918421	3.858360	0.456470
H	-1.856074	2.737405	1.285665
H	-1.991526	2.687917	-0.467848
H	0.397025	-0.446139	2.147503
H	1.789228	2.274539	-1.708038
H	2.444901	0.898337	2.290911
H	1.294198	-1.969191	-2.099109
H	2.158938	-4.114381	1.338228

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	1.732389
Cl2	C20	1.723686
O3	C9	1.420981
O3	C8	1.400691
O4	C8	1.392813
O4	C10	1.409844
N5	C19	1.341993
N5	N6	1.335548
N5	C11	1.435195
N6	C21	1.310617
N7	C21	1.349948
N7	C19	1.306797
C8	C11	1.537223
C8	C12	1.528598
C9	C13	1.520548
C9	C10	1.526631
C9	H22	1.097104
C10	H24	1.089612
C10	H23	1.097006
C11	H25	1.088733
C11	H26	1.089837
C12	C16	1.391731
C12	C15	1.392186
C13	H28	1.094877
C13	C14	1.521940
C13	H27	1.092304
C14	H31	1.088156
C14	H29	1.089785
C14	H30	1.090382
C15	C17	1.386312
C16	C18	1.383394
C16	H32	1.080834
C17	C20	1.383354
C17	H33	1.080583
C18	C20	1.383425
C18	H34	1.080633
C19	H35	1.079682
C21	H36	1.078728

Total SCF energy

	Value	Units
Total Energy	-1777.69806667	Eh
Nuclear Repulsion	2089.21271189	Eh
Electronic Energy	-3866.91077856	Eh
One Electron Energy	-6591.89167649	Eh
Two Electron Energy	2724.98089793	Eh
Potential Energy	-3550.51096556	Eh
Kinetic Energy	1772.81289889	Eh
Virial Ratio	2.00275560
Dispersion correction	-0.022840888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.00087	21.58084	-1.42003
y	0.08649	0.71566	0.80215
z	10.15084	-9.80133	0.34951
μ [Debye]			4.23962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69806667	Eh
Final Single Point Energy	-1777.72090755
Nuclear Repulsion	2089.21271189	Eh
Dispersion correction	-0.022840888	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License