etaconazole_RS_CONF72_water

Title:	etaconazole_RS_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209292
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_RS_CONF72_water
Cl	-0.053106	-0.821590	-2.547343
Cl	4.543440	-1.726771	-0.012748
O	-2.092650	-0.794462	-0.432874
O	-1.649212	0.127351	1.564924
N	-0.394987	2.400443	0.162743
N	-0.563842	2.999093	1.344672
N	1.484670	3.427721	0.532300
C	-1.224692	0.077598	0.235585
C	-2.960709	-1.424463	0.510935
C	-2.271899	-1.121114	1.831518
C	-1.361783	1.479931	-0.375282
C	0.218998	-0.417516	0.145022
C	-4.371024	-0.869065	0.415505
C	-4.975006	-0.998957	-0.973099
C	0.812493	-0.828510	-1.047059
C	1.023185	-0.400582	1.280891
C	2.137276	-1.234659	-1.104895
C	2.348755	-0.798882	1.253208
C	0.831382	2.653521	-0.296702
C	2.893319	-1.219695	0.053495
C	0.582280	3.602683	1.515577
H	-2.967508	-2.496983	0.300533
H	-2.957154	-0.997521	2.668947
H	-1.533124	-1.886353	2.092385
H	-2.363562	1.864844	-0.189635
H	-1.220508	1.432718	-1.452947
H	-4.379121	0.178139	0.733015
H	-4.986521	-1.413722	1.136258
H	-5.011544	-2.041143	-1.295484
H	-5.995138	-0.615284	-0.989262
H	-4.403217	-0.441169	-1.714220
H	0.609033	-0.068950	2.222254
H	2.569345	-1.552585	-2.043338
H	2.941435	-0.775386	2.156596
H	1.194076	2.278316	-1.240818
H	0.775315	4.205262	2.388739

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	1.732097
Cl2	C20	1.727546
O3	C9	1.428707
O3	C8	1.400242
O4	C10	1.420379
O4	C8	1.396365
N5	C11	1.439273
N5	N6	1.335608
N5	C19	1.333836
N6	C21	1.306570
N7	C21	1.346014
N7	C19	1.308975
C8	C11	1.535738
C8	C12	1.528915
C9	C10	1.520006
C9	C13	1.518737
C9	H22	1.092984
C10	H24	1.095185
C10	H23	1.089099
C11	H25	1.089121
C11	H26	1.087911
C12	C15	1.393632
C12	C16	1.391834
C13	C14	1.519831
C13	H27	1.094310
C13	H28	1.093148
C14	H29	1.091521
C14	H30	1.090016
C14	H31	1.089647
C15	C17	1.386850
C16	C18	1.384393
C16	H32	1.080586
C17	C20	1.383363
C17	H33	1.080942
C18	C20	1.383092
C18	H34	1.080709
C19	H35	1.078740
C21	H36	1.078321

Solvation input


CPCM Dielectric	-0.02771389Eh
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	-1777.71650806	Eh
Nuclear Repulsion	2056.82063382	Eh
Electronic Energy	-3834.53714188	Eh
One Electron Energy	-6527.38068200	Eh
Two Electron Energy	2692.84354012	Eh
Potential Energy	-3550.55536913	Eh
Kinetic Energy	1772.83886107	Eh
Virial Ratio	2.00275132
Dispersion correction	-0.021226158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.19321	30.67392	-1.51930
y	1.19459	-2.65511	-1.46052
z	7.86876	-7.78666	0.08211
μ [Debye]			5.36080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71650806	Eh
Final Single Point Energy	-1777.73773422
CPCM Dielectric	-0.02771389	Eh
Nuclear Repulsion	2056.82063382	Eh
Dispersion correction	-0.021226158	Eh

Report data

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