etaconazole_RR_CONF17_gas

Title:	etaconazole_RR_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437974
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_CONF17_gas
Cl	-0.512376	0.993216	-2.332380
Cl	3.693005	2.584889	0.520968
O	-2.449301	-0.018663	-0.322328
O	-1.729249	-1.123066	1.464774
N	0.119535	-2.588787	-0.495428
N	0.394369	-3.297877	0.602103
N	2.224631	-3.095674	-0.680226
C	-1.358137	-0.725701	0.182471
C	-3.134069	0.593181	0.761082
C	-2.508500	-0.075903	1.996937
C	-1.159150	-1.969487	-0.695263
C	-0.089315	0.128251	0.229919
C	-2.990374	2.104634	0.757827
C	-3.566991	2.766608	-0.483732
C	0.339482	0.930344	-0.824678
C	0.725113	0.074278	1.357262
C	1.496430	1.689867	-0.741671
C	1.886783	0.817879	1.463711
C	1.226591	-2.468481	-1.244395
C	2.259150	1.635231	0.411342
C	1.664234	-3.583274	0.446868
H	-4.192791	0.329354	0.661830
H	-1.892318	0.635529	2.561804
H	-3.245979	-0.503723	2.676036
H	-1.232883	-1.678864	-1.741964
H	-1.949712	-2.688338	-0.481265
H	-3.497569	2.486397	1.650192
H	-1.934953	2.369423	0.870833
H	-3.049754	2.436282	-1.382987
H	-4.626999	2.536197	-0.603223
H	-3.471724	3.850440	-0.425018
H	0.444836	-0.577782	2.172571
H	1.800247	2.310062	-1.572817
H	2.497008	0.755355	2.353376
H	1.249563	-1.925743	-2.177587
H	2.206491	-4.172093	1.169958

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	1.732853
Cl2	C20	1.723313
O3	C9	1.420224
O3	C8	1.394763
O4	C8	1.392812
O4	C10	1.409603
N5	C19	1.342013
N5	N6	1.335259
N5	C11	1.434748
N6	C21	1.310766
N7	C21	1.349866
N7	C19	1.306806
C8	C11	1.535258
C8	C12	1.530162
C9	C13	1.518272
C9	C10	1.538294
C9	H22	1.095604
C10	H24	1.089991
C10	H23	1.097675
C11	H25	1.088798
C11	H26	1.089739
C12	C16	1.391800
C12	C15	1.392622
C13	H28	1.093982
C13	H27	1.095128
C13	C14	1.520581
C14	H31	1.089594
C14	H30	1.091322
C14	H29	1.088719
C15	C17	1.386468
C16	C18	1.383384
C16	H32	1.080956
C17	C20	1.383534
C17	H33	1.080625
C18	C20	1.383547
C18	H34	1.080642
C19	H35	1.079787
C21	H36	1.078707

Total SCF energy

	Value	Units
Total Energy	-1777.69921359	Eh
Nuclear Repulsion	2085.27132431	Eh
Electronic Energy	-3862.97053790	Eh
One Electron Energy	-6583.92081054	Eh
Two Electron Energy	2720.95027264	Eh
Potential Energy	-3550.51675785	Eh
Kinetic Energy	1772.81754426	Eh
Virial Ratio	2.00275362
Dispersion correction	-0.022406600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.94282	22.67721	-1.26560
y	0.49402	0.36927	0.86330
z	7.98777	-7.59652	0.39125
μ [Debye]			4.01902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69921359	Eh
Final Single Point Energy	-1777.72162019
Nuclear Repulsion	2085.27132431	Eh
Dispersion correction	-0.022406600	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License