etaconazole_RR_CONF47_water

Title:	etaconazole_RR_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209534
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_CONF47_water
Cl	2.063332	-0.413773	1.912765
Cl	3.250862	4.428187	0.043245
O	-1.425120	-0.172520	-0.943954
O	-0.759045	-0.868352	1.088077
N	-0.353809	-2.791763	-0.926383
N	-1.137337	-3.016427	-1.985879
N	-1.549468	-4.520537	-0.370847
C	-0.296316	-0.462975	-0.168272
C	-2.610323	-0.430590	-0.194140
C	-2.088949	-0.401018	1.230477
C	0.475202	-1.621304	-0.819067
C	0.594966	0.771423	-0.073878
C	-3.674595	0.597652	-0.509243
C	-4.966810	0.304289	0.239376
C	1.668921	0.863989	0.811201
C	0.374574	1.854309	-0.919680
C	2.487750	1.982218	0.855046
C	1.174904	2.983967	-0.896381
C	-0.622225	-3.685365	0.027151
C	2.230537	3.035320	-0.004535
C	-1.826382	-4.059696	-1.605795
H	-2.985906	-1.432324	-0.442785
H	-2.109487	0.614023	1.647007
H	-2.620420	-1.068219	1.906703
H	1.361616	-1.877189	-0.242274
H	0.805059	-1.333261	-1.815323
H	-3.306347	1.594755	-0.252600
H	-3.868082	0.594661	-1.584192
H	-4.833961	0.353020	1.321493
H	-5.738803	1.026434	-0.024331
H	-5.348718	-0.688625	-0.003286
H	-0.445090	1.824366	-1.622172
H	3.312793	2.026431	1.552097
H	0.971735	3.806291	-1.567669
H	-0.109174	-3.706227	0.975025
H	-2.559162	-4.515638	-2.252754

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	1.732535
Cl2	C20	1.727259
O3	C9	1.426018
O3	C8	1.400088
O4	C10	1.416800
O4	C8	1.398879
N5	C11	1.438315
N5	N6	1.336758
N5	C19	1.334091
N6	C21	1.306774
N7	C21	1.346905
N7	C19	1.309845
C8	C11	1.536392
C8	C12	1.525461
C9	C10	1.517313
C9	C13	1.513026
C9	H22	1.098343
C10	H23	1.097373
C10	H24	1.088531
C11	H26	1.088256
C11	H25	1.088070
C12	C15	1.394745
C12	C16	1.391616
C13	C14	1.521943
C13	H27	1.093475
C13	H28	1.092228
C14	H29	1.091330
C14	H31	1.091154
C14	H30	1.089499
C15	C17	1.386665
C16	C18	1.384629
C16	H32	1.079926
C17	C20	1.383496
C17	H33	1.080986
C18	C20	1.382891
C18	H34	1.080797
C19	H35	1.078017
C21	H36	1.078613

Solvation input


CPCM Dielectric	-0.02598777Eh
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	-1777.71904367	Eh
Nuclear Repulsion	2017.64529451	Eh
Electronic Energy	-3795.36433818	Eh
One Electron Energy	-6448.77079566	Eh
Two Electron Energy	2653.40645748	Eh
Potential Energy	-3550.54477889	Eh
Kinetic Energy	1772.82573522	Eh
Virial Ratio	2.00276017
Dispersion correction	-0.020168238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.89287	32.51677	-0.37610
y	-8.03506	9.31266	1.27760
z	-4.85889	5.20279	0.34390
μ [Debye]			3.49623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71904367	Eh
Final Single Point Energy	-1777.7392119
CPCM Dielectric	-0.02598777	Eh
Nuclear Repulsion	2017.64529451	Eh
Dispersion correction	-0.020168238	Eh

Report data

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