etaconazole_RS_CONF8_water

Title:	etaconazole_RS_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209286
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_CONF8_water
Cl	1.442086	-0.660944	2.406991
Cl	4.193727	-3.437253	-1.206921
O	-1.274035	0.343826	-1.063674
O	-1.181324	-0.140675	1.112523
N	-0.918009	2.645492	0.509344
N	-1.382617	3.402207	-0.489224
N	-2.597582	3.723663	1.369240
C	-0.409431	0.286255	0.033590
C	-2.458439	-0.408802	-0.784101
C	-2.140457	-1.032482	0.571834
C	0.137802	1.690136	0.310224
C	0.748937	-0.672621	-0.244804
C	-3.678421	0.493636	-0.765130
C	-3.900997	1.251131	-2.063516
C	1.615867	-1.128825	0.748029
C	0.992520	-1.101198	-1.546077
C	2.674277	-1.977919	0.461952
C	2.039848	-1.950862	-1.860143
C	-1.658854	2.838101	1.601802
C	2.874863	-2.382450	-0.845840
C	-2.382993	4.027104	0.073490
H	-2.574412	-1.176108	-1.554727
H	-2.997554	-1.072597	1.242923
H	-1.729602	-2.042418	0.471826
H	0.742782	2.021160	-0.531303
H	0.779228	1.684501	1.189324
H	-3.605611	1.193190	0.073085
H	-4.543759	-0.141814	-0.558760
H	-4.806768	1.855249	-2.005736
H	-3.074093	1.925530	-2.282333
H	-4.015567	0.569132	-2.908464
H	0.347521	-0.764780	-2.344854
H	3.330201	-2.315863	1.251980
H	2.196042	-2.265999	-2.882179
H	-1.469628	2.341325	2.539645
H	-2.979099	4.742080	-0.471468

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	1.732417
Cl2	C20	1.726960
O3	C9	1.430882
O3	C8	1.398157
O4	C10	1.416898
O4	C8	1.393623
N5	C11	1.437738
N5	N6	1.336270
N5	C19	1.333947
N6	C21	1.306865
N7	C21	1.347996
N7	C19	1.311303
C8	C11	1.531950
C8	C12	1.529301
C9	C10	1.525991
C9	C13	1.517600
C9	H22	1.093651
C10	H24	1.094885
C10	H23	1.089305
C11	H26	1.088244
C11	H25	1.088001
C12	C15	1.394779
C12	C16	1.391518
C13	C14	1.519587
C13	H27	1.094204
C13	H28	1.093250
C14	H31	1.091873
C14	H29	1.090284
C14	H30	1.089250
C15	C17	1.386734
C16	C18	1.384725
C16	H32	1.080391
C17	C20	1.383546
C17	H33	1.081012
C18	C20	1.382870
C18	H34	1.080863
C19	H35	1.078027
C21	H36	1.078662

Solvation input


CPCM Dielectric	-0.02636115Eh
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	-1777.71942123	Eh
Nuclear Repulsion	2034.71361561	Eh
Electronic Energy	-3812.43303684	Eh
One Electron Energy	-6482.96951390	Eh
Two Electron Energy	2670.53647705	Eh
Potential Energy	-3550.53867743	Eh
Kinetic Energy	1772.81925620	Eh
Virial Ratio	2.00276405
Dispersion correction	-0.021446608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.54431	30.58128	0.03696
y	11.68392	-13.28864	-1.60472
z	-9.90764	9.52043	-0.38721
μ [Debye]			4.19700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71942123	Eh
Final Single Point Energy	-1777.74086784
CPCM Dielectric	-0.02636115	Eh
Nuclear Repulsion	2034.71361561	Eh
Dispersion correction	-0.021446608	Eh

Report data

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