etaconazole_RR_CONF12_octanol

Title:	etaconazole_RR_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209625
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_CONF12_octanol
Cl	0.667135	0.133132	2.929973
Cl	3.708743	2.829900	-0.514636
O	-2.063184	-0.469367	-0.622052
O	-1.943610	-0.067770	1.590725
N	-0.043084	-2.501495	-0.404376
N	1.291477	-2.481486	-0.374939
N	0.563800	-3.215044	-2.360374
C	-1.214624	-0.527445	0.491834
C	-3.292736	0.158392	-0.256243
C	-3.318318	-0.077934	1.244049
C	-0.818656	-2.001462	0.701311
C	0.017135	0.342657	0.279622
C	-3.332539	1.623034	-0.657796
C	-3.250555	1.837000	-2.160555
C	0.905501	0.672288	1.301163
C	0.326125	0.792865	-0.999373
C	2.037243	1.438855	1.067907
C	1.451093	1.555171	-1.263128
C	-0.463810	-2.934309	-1.596083
C	2.298208	1.876060	-0.218471
C	1.610918	-2.919879	-1.564458
H	-4.097739	-0.384121	-0.758658
H	-3.823757	0.709082	1.804264
H	-3.785935	-1.036050	1.496092
H	-1.718658	-2.607968	0.810561
H	-0.224400	-2.120922	1.604223
H	-4.274887	2.036548	-0.287657
H	-2.535525	2.174490	-0.149744
H	-4.066147	1.327783	-2.678265
H	-3.320310	2.897282	-2.405611
H	-2.313829	1.469233	-2.580241
H	-0.323406	0.539660	-1.824302
H	2.704711	1.686589	1.881523
H	1.657170	1.887037	-2.271077
H	-1.506167	-3.034966	-1.853190
H	2.639286	-3.035112	-1.870399

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	1.732204
Cl2	C20	1.728333
O3	C9	1.428179
O3	C8	1.401488
O4	C10	1.417783
O4	C8	1.396525
N5	C11	1.440170
N5	C19	1.335853
N5	N6	1.335036
N6	C21	1.307359
N7	C21	1.347984
N7	C19	1.311082
C8	C11	1.540583
C8	C12	1.522938
C9	C13	1.519212
C9	C10	1.519006
C9	H22	1.093056
C10	H24	1.095526
C10	H23	1.090277
C11	H25	1.090774
C11	H26	1.087502
C12	C15	1.393340
C12	C16	1.390680
C13	C14	1.520127
C13	H28	1.094281
C13	H27	1.093625
C14	H29	1.092024
C14	H30	1.090466
C14	H31	1.090341
C15	C17	1.386677
C16	C18	1.384280
C16	H32	1.080051
C17	C20	1.383481
C17	H33	1.081137
C18	C20	1.382708
C18	H34	1.081001
C19	H35	1.078306
C21	H36	1.079083

Solvation input


CPCM Dielectric	-0.02465082Eh
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	-1777.72483231	Eh
Nuclear Repulsion	2064.33471482	Eh
Electronic Energy	-3842.05954713	Eh
One Electron Energy	-6542.76353019	Eh
Two Electron Energy	2700.70398306	Eh
Potential Energy	-3550.53049881	Eh
Kinetic Energy	1772.80566650	Eh
Virial Ratio	2.00277479
Dispersion correction	-0.021442955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.59753	26.89923	-2.69831
y	-1.89253	2.29059	0.39806
z	-11.91888	12.19193	0.27305
μ [Debye]			6.96743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72483231	Eh
Final Single Point Energy	-1777.74627527
CPCM Dielectric	-0.02465082	Eh
Nuclear Repulsion	2064.33471482	Eh
Dispersion correction	-0.021442955	Eh

Report data

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