etaconazole_RS_CONF66_octanol

Title:	etaconazole_RS_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437784
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF66_octanol
Cl	0.197689	-0.575587	-2.717531
Cl	4.495001	-1.831504	0.170273
O	-2.061950	-0.610396	-0.831121
O	-1.786394	0.057089	1.285922
N	-0.299507	2.403695	0.283425
N	-0.552128	2.819754	1.525697
N	1.498533	3.455330	0.888065
C	-1.226182	0.129737	0.013854
C	-3.004830	-1.348439	-0.051075
C	-2.445901	-1.196477	1.357225
C	-1.236286	1.593555	-0.449107
C	0.199441	-0.424638	0.015972
C	-4.403649	-0.781343	-0.231798
C	-5.471219	-1.665652	0.393931
C	0.904301	-0.740483	-1.143926
C	0.880013	-0.548129	1.224197
C	2.220893	-1.176021	-1.106084
C	2.192194	-0.983266	1.292647
C	0.929049	2.782093	-0.080449
C	2.853288	-1.295327	0.118437
C	0.550717	3.445847	1.846002
H	-2.979744	-2.391667	-0.379166
H	-3.204243	-1.142743	2.137843
H	-1.747325	-2.002363	1.608175
H	-2.237481	2.008565	-0.329372
H	-0.977237	1.649767	-1.505010
H	-4.602276	-0.676206	-1.301429
H	-4.451773	0.224402	0.197311
H	-5.331093	-1.784583	1.470006
H	-6.462976	-1.238029	0.245852
H	-5.474628	-2.662947	-0.049871
H	0.378411	-0.291534	2.146686
H	2.742708	-1.413714	-2.022577
H	2.686390	-1.067331	2.250375
H	1.351574	2.558520	-1.047951
H	0.674925	3.922140	2.806225

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	1.732837
Cl2	C20	1.727829
O3	C8	1.400103
O3	C9	1.429056
O4	C8	1.391859
O4	C10	1.418260
N5	N6	1.334227
N5	C19	1.336016
N5	C11	1.438918
N6	C21	1.307996
N7	C21	1.347623
N7	C19	1.309801
C8	C11	1.535317
C8	C12	1.529620
C9	C13	1.520182
C9	H22	1.093891
C9	C10	1.522762
C10	H24	1.095644
C10	H23	1.089649
C11	H25	1.090395
C11	H26	1.088668
C12	C16	1.392205
C12	C15	1.393538
C13	H28	1.094520
C13	H27	1.092985
C13	C14	1.520936
C14	H29	1.091658
C14	H30	1.090124
C14	H31	1.091590
C15	C17	1.387278
C16	H32	1.080940
C16	C18	1.384142
C17	C20	1.383333
C17	H33	1.081087
C18	C20	1.383183
C18	H34	1.080990
C19	H35	1.079154
C21	H36	1.079032

Solvation input


CPCM Dielectric	-0.02508277Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72573186	Eh
Nuclear Repulsion	2043.41925873	Eh
Electronic Energy	-3821.14499059	Eh
One Electron Energy	-6500.59169089	Eh
Two Electron Energy	2679.44670030	Eh
Potential Energy	-3550.52863108	Eh
Kinetic Energy	1772.80289922	Eh
Virial Ratio	2.00277686
Dispersion correction	-0.020727587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.12717	32.61050	-1.51667
y	-0.64917	-0.68302	-1.33219
z	9.30153	-9.48256	-0.18103
μ [Debye]			5.15163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72573186	Eh
Final Single Point Energy	-1777.74645945
CPCM Dielectric	-0.02508277	Eh
Nuclear Repulsion	2043.41925873	Eh
Dispersion correction	-0.020727587	Eh

Report data

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