etaconazole_RR_CONF97_water

Title:	etaconazole_RR_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209498
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_RR_CONF97_water
Cl	0.448245	0.859196	-2.273940
Cl	2.847902	4.426277	0.870459
O	-1.316724	-0.643773	-0.457936
O	-0.617319	-1.206058	1.593288
N	0.019422	-3.097023	-0.462093
N	-0.438990	-3.406052	-1.678056
N	-1.143771	-4.909711	-0.168337
C	-0.175591	-0.784449	0.335959
C	-2.486589	-0.679486	0.358018
C	-1.922088	-0.683881	1.772159
C	0.744174	-1.878512	-0.214915
C	0.587200	0.535191	0.438112
C	-3.423974	0.472292	0.041711
C	-2.785738	1.853087	0.055623
C	0.895544	1.325233	-0.667843
C	1.025952	0.983484	1.679894
C	1.587337	2.520492	-0.545675
C	1.718268	2.173105	1.833110
C	-0.419030	-3.992373	0.423933
C	1.989262	2.935503	0.711567
C	-1.119799	-4.497121	-1.449464
H	-3.009125	-1.623644	0.167339
H	-1.888661	0.316496	2.217413
H	-2.472849	-1.339776	2.444175
H	1.543124	-2.069578	0.501315
H	1.207842	-1.573250	-1.149261
H	-3.882139	0.295766	-0.933961
H	-4.242026	0.426908	0.766471
H	-2.301543	2.085989	1.004973
H	-2.040387	1.958455	-0.731847
H	-3.545244	2.617373	-0.110510
H	0.823262	0.393657	2.562425
H	1.808268	3.114386	-1.421465
H	2.038529	2.492069	2.814802
H	-0.169332	-3.956946	1.471597
H	-1.621193	-5.023888	-2.246176

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	1.731131
Cl2	C20	1.727691
O3	C9	1.426759
O3	C8	1.397227
O4	C10	1.416717
O4	C8	1.397768
N5	C11	1.439143
N5	N6	1.335742
N5	C19	1.333767
N6	C21	1.306211
N7	C21	1.346140
N7	C19	1.310550
C8	C11	1.531798
C8	C12	1.527657
C9	C10	1.522654
C9	C13	1.518332
C9	H22	1.095827
C10	H23	1.095501
C10	H24	1.088642
C11	H25	1.089868
C11	H26	1.086819
C12	C15	1.393693
C12	C16	1.391220
C13	C14	1.521228
C13	H28	1.093867
C13	H27	1.092251
C14	H29	1.090850
C14	H31	1.090221
C14	H30	1.089385
C15	C17	1.386415
C16	C18	1.384910
C16	H32	1.080667
C17	C20	1.383631
C17	H33	1.080985
C18	C20	1.382949
C18	H34	1.080752
C19	H35	1.077592
C21	H36	1.078717

Solvation input


CPCM Dielectric	-0.02841979Eh
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	-1777.71781193	Eh
Nuclear Repulsion	2049.40851045	Eh
Electronic Energy	-3827.12632238	Eh
One Electron Energy	-6512.46165221	Eh
Two Electron Energy	2685.33532983	Eh
Potential Energy	-3550.54989337	Eh
Kinetic Energy	1772.83208144	Eh
Virial Ratio	2.00275589
Dispersion correction	-0.021629434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.13840	21.02028	-0.11812
y	-8.93373	10.04666	1.11292
z	8.76217	-6.87202	1.89015
μ [Debye]			5.58341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71781193	Eh
Final Single Point Energy	-1777.73944136
CPCM Dielectric	-0.02841979	Eh
Nuclear Repulsion	2049.40851045	Eh
Dispersion correction	-0.021629434	Eh

Report data

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