etaconazole_RR_CONF88_water

Title:	etaconazole_RR_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209500
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_CONF88_water
Cl	1.551605	0.087013	2.315816
Cl	2.864197	4.528188	-0.312677
O	-1.343583	-0.548660	-1.095789
O	-0.992987	-0.754030	1.113365
N	-0.073428	-3.009447	-0.532730
N	-0.245616	-3.806689	0.526375
N	-1.342678	-4.619076	-1.255958
C	-0.347649	-0.586847	-0.113544
C	-2.634607	-0.775814	-0.530508
C	-2.309594	-1.226363	0.889545
C	0.611572	-1.747468	-0.443080
C	0.457979	0.706494	-0.116105
C	-3.525574	0.451016	-0.627365
C	-3.055902	1.681322	0.132958
C	1.319304	1.076435	0.914609
C	0.389650	1.550251	-1.221358
C	2.057081	2.250691	0.865576
C	1.118551	2.724013	-1.299551
C	-0.739712	-3.501099	-1.578983
C	1.945164	3.067283	-0.244782
C	-1.008951	-4.751690	0.042276
H	-3.103198	-1.588217	-1.092018
H	-2.969584	-0.784307	1.636983
H	-2.366424	-2.312801	0.997171
H	1.393941	-1.836955	0.307271
H	1.094305	-1.550686	-1.400109
H	-3.662337	0.699011	-1.682991
H	-4.511119	0.148272	-0.262588
H	-2.944021	1.495340	1.202156
H	-2.104732	2.058369	-0.241014
H	-3.783897	2.485592	0.024765
H	-0.253376	1.292116	-2.049921
H	2.711800	2.516620	1.683628
H	1.036409	3.356375	-2.172159
H	-0.738022	-3.031836	-2.549813
H	-1.333242	-5.580652	0.651396

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	1.730983
Cl2	C20	1.727274
O3	C9	1.427545
O3	C8	1.399338
O4	C10	1.416562
O4	C8	1.396323
N5	C11	1.438698
N5	N6	1.336767
N5	C19	1.334279
N6	C21	1.307692
N7	C21	1.346986
N7	C19	1.310643
C8	C11	1.541344
C8	C12	1.523737
C9	C10	1.524854
C9	C13	1.519314
C9	H22	1.093101
C10	H24	1.093234
C10	H23	1.090717
C11	H26	1.089798
C11	H25	1.087720
C12	C15	1.393237
C12	C16	1.392185
C13	C14	1.520637
C13	H28	1.093625
C13	H27	1.092956
C14	H29	1.091005
C14	H31	1.090198
C14	H30	1.089378
C15	C17	1.387659
C16	C18	1.383882
C16	H32	1.080108
C17	C20	1.382839
C17	H33	1.081011
C18	C20	1.383351
C18	H34	1.080775
C19	H35	1.078296
C21	H36	1.078596

Solvation input


CPCM Dielectric	-0.02701955Eh
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	-1777.71585279	Eh
Nuclear Repulsion	2042.84344359	Eh
Electronic Energy	-3820.55929638	Eh
One Electron Energy	-6499.26930903	Eh
Two Electron Energy	2678.71001264	Eh
Potential Energy	-3550.53204375	Eh
Kinetic Energy	1772.81619095	Eh
Virial Ratio	2.00276377
Dispersion correction	-0.021635231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.36286	25.67004	-0.69282
y	-8.43354	9.45675	1.02320
z	-7.63737	6.55047	-1.08690
μ [Debye]			4.18301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71585279	Eh
Final Single Point Energy	-1777.73748803
CPCM Dielectric	-0.02701955	Eh
Nuclear Repulsion	2042.84344359	Eh
Dispersion correction	-0.021635231	Eh

Report data

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