etaconazole_RR_CONF84_water

Title:	etaconazole_RR_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437857
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_CONF84_water
Cl	0.617677	-0.194432	2.980996
Cl	4.051329	2.538397	-0.032623
O	-1.991183	-0.087268	-0.692408
O	-1.978223	-0.037150	1.562319
N	-0.161968	-2.349190	-0.612586
N	-0.702400	-2.647289	-1.797031
N	1.537648	-2.748061	-1.909405
C	-1.220408	-0.382551	0.433293
C	-3.304343	0.282117	-0.277842
C	-3.045764	0.788299	1.125729
C	-0.953292	-1.897846	0.502198
C	0.088056	0.398122	0.358792
C	-3.896101	1.299203	-1.225870
C	-4.111415	0.765539	-2.633403
C	0.967363	0.506580	1.435529
C	0.484664	0.975464	-0.844181
C	2.182893	1.165418	1.326395
C	1.692673	1.637274	-0.982492
C	1.168727	-2.401979	-0.701869
C	2.534460	1.725272	0.111351
C	0.351422	-2.882916	-2.532634
H	-3.944531	-0.609695	-0.245493
H	-2.756025	1.845859	1.125227
H	-3.891631	0.655544	1.798414
H	-1.900202	-2.436080	0.499848
H	-0.429495	-2.160232	1.419691
H	-4.854215	1.615160	-0.804722
H	-3.257669	2.186483	-1.248096
H	-4.584864	1.518775	-3.263036
H	-3.171150	0.485275	-3.108447
H	-4.758210	-0.113486	-2.631121
H	-0.165137	0.908597	-1.704141
H	2.843689	1.234716	2.179070
H	1.967863	2.072578	-1.932718
H	1.823206	-2.206452	0.133371
H	0.260923	-3.172575	-3.567717

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	1.732676
Cl2	C20	1.727076
O3	C9	1.425728
O3	C8	1.395883
O4	C8	1.402956
O4	C10	1.418316
N5	C19	1.334731
N5	N6	1.335605
N5	C11	1.439670
N6	C21	1.306588
N7	C19	1.309205
N7	C21	1.346749
C8	C11	1.540201
C8	C12	1.525477
C9	H22	1.098279
C9	C10	1.514297
C9	C13	1.511092
C10	H23	1.096532
C10	H24	1.088862
C11	H26	1.088578
C11	H25	1.089192
C12	C15	1.394384
C12	C16	1.392037
C13	H27	1.093241
C13	H28	1.093323
C13	C14	1.520627
C14	H30	1.090098
C14	H29	1.089934
C14	H31	1.091345
C15	C17	1.386900
C16	C18	1.384344
C16	H32	1.079928
C17	C20	1.383245
C17	H33	1.080976
C18	H34	1.080809
C18	C20	1.383055
C19	H35	1.078981
C21	H36	1.078652

Solvation input


CPCM Dielectric	-0.02613158Eh
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	-1777.71622954	Eh
Nuclear Repulsion	2049.65924803	Eh
Electronic Energy	-3827.37547757	Eh
One Electron Energy	-6513.06974012	Eh
Two Electron Energy	2685.69426256	Eh
Potential Energy	-3550.54455291	Eh
Kinetic Energy	1772.82832338	Eh
Virial Ratio	2.00275712
Dispersion correction	-0.020792733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.46775	29.69802	-1.76973
y	-1.41720	2.33428	0.91708
z	-14.60271	15.32701	0.72430
μ [Debye]			5.39052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71622954	Eh
Final Single Point Energy	-1777.73702227
CPCM Dielectric	-0.02613158	Eh
Nuclear Repulsion	2049.65924803	Eh
Dispersion correction	-0.020792733	Eh

Report data

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