etaconazole_RR_CONF113_water

Title:	etaconazole_RR_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437893
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_CONF113_water
Cl	2.040667	-0.167023	1.955782
Cl	2.715504	4.603391	-0.307147
O	-1.529044	-0.472677	-0.788060
O	-0.656750	-1.030720	1.201662
N	-0.168019	-2.962471	-0.823819
N	-0.051853	-3.880300	0.139256
N	-1.583113	-4.518081	-1.371639
C	-0.321412	-0.621347	-0.087833
C	-2.630865	-0.684697	0.099772
C	-1.966449	-0.558467	1.458373
C	0.523012	-1.703237	-0.772738
C	0.451488	0.695813	-0.103249
C	-3.772251	0.268837	-0.197711
C	-3.478786	1.750831	-0.015064
C	1.503529	0.973101	0.768467
C	0.151489	1.659004	-1.062841
C	2.199105	2.172470	0.716626
C	0.834177	2.860343	-1.143059
C	-1.089339	-3.351539	-1.706330
C	1.851777	3.109227	-0.239716
C	-0.911123	-4.789699	-0.237014
H	-2.994673	-1.710387	-0.036882
H	-1.947464	0.473223	1.825304
H	-2.425102	-1.188599	2.218335
H	1.468999	-1.850014	-0.257126
H	0.749166	-1.387282	-1.789907
H	-4.110338	0.083681	-1.220323
H	-4.605582	-0.024959	0.445620
H	-4.335160	2.342376	-0.338602
H	-3.286599	2.012273	1.025797
H	-2.620470	2.075610	-0.602847
H	-0.638375	1.471129	-1.775223
H	3.003552	2.365319	1.412398
H	0.571332	3.585246	-1.900540
H	-1.349512	-2.774229	-2.578502
H	-1.057758	-5.694913	0.330863

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	1.731507
Cl2	C20	1.727165
O3	C9	1.430807
O3	C8	1.403850
O4	C8	1.393856
O4	C10	1.415710
N5	C11	1.437290
N5	N6	1.335447
N5	C19	1.333803
N6	C21	1.306496
N7	C19	1.310210
N7	C21	1.346373
C8	C12	1.527260
C8	C11	1.533829
C9	H22	1.096846
C9	C10	1.517623
C9	C13	1.516735
C10	H24	1.088564
C10	H23	1.095163
C11	H26	1.088855
C11	H25	1.087332
C12	C15	1.394119
C12	C16	1.392319
C13	C14	1.521771
C13	H27	1.092850
C13	H28	1.092992
C14	H30	1.090266
C14	H31	1.089806
C14	H29	1.089944
C15	C17	1.387443
C16	H32	1.080125
C16	C18	1.384093
C17	H33	1.080937
C17	C20	1.383019
C18	H34	1.080902
C18	C20	1.383287
C19	H35	1.077804
C21	H36	1.078610

Solvation input


CPCM Dielectric	-0.02860725Eh
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	-1777.71725556	Eh
Nuclear Repulsion	2030.28300853	Eh
Electronic Energy	-3808.00026409	Eh
One Electron Energy	-6474.13020386	Eh
Two Electron Energy	2666.12993977	Eh
Potential Energy	-3550.54715850	Eh
Kinetic Energy	1772.82990294	Eh
Virial Ratio	2.00275681
Dispersion correction	-0.020835249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.70966	27.77697	-0.93268
y	-6.08209	7.72839	1.64630
z	-5.35338	4.70888	-0.64450
μ [Debye]			5.08079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71725556	Eh
Final Single Point Energy	-1777.73809081
CPCM Dielectric	-0.02860725	Eh
Nuclear Repulsion	2030.28300853	Eh
Dispersion correction	-0.020835249	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License