etaconazole_RS_CONF91_octanol

Title:	etaconazole_RS_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437772
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_CONF91_octanol
Cl	0.516638	-0.289227	-2.481962
Cl	3.921188	-3.743943	-0.279623
O	-1.422863	0.334305	-0.360498
O	-0.768863	0.476621	1.777943
N	-0.641057	2.943743	0.476915
N	-1.522950	3.373297	-0.427493
N	-1.870013	4.377416	1.544177
C	-0.313662	0.514622	0.449099
C	-2.384176	-0.404536	0.378822
C	-2.139053	0.104390	1.789955
C	0.300089	1.896621	0.187625
C	0.740900	-0.570417	0.234046
C	-3.768194	-0.139365	-0.167515
C	-3.961654	-0.652033	-1.586186
C	1.163479	-0.978633	-1.030655
C	1.349888	-1.171288	1.332005
C	2.136232	-1.953896	-1.196739
C	2.325561	-2.143984	1.195177
C	-0.864504	3.543953	1.649649
C	2.708417	-2.530096	-0.076662
C	-2.235120	4.232102	0.254076
H	-2.159277	-1.479112	0.318967
H	-2.762729	0.974511	2.022558
H	-2.308182	-0.657901	2.551439
H	0.625940	1.995560	-0.845650
H	1.173722	2.027933	0.825415
H	-3.968249	0.934759	-0.120759
H	-4.487483	-0.621623	0.499862
H	-3.265991	-0.182729	-2.282287
H	-3.811391	-1.731882	-1.643837
H	-4.972224	-0.443651	-1.938852
H	1.056516	-0.876643	2.329324
H	2.440212	-2.256017	-2.189333
H	2.775175	-2.589311	2.071791
H	-0.271533	3.353648	2.530164
H	-3.048011	4.780865	-0.195687

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	1.732044
Cl2	C20	1.727840
O3	C9	1.420071
O3	C8	1.385023
O4	C8	1.405161
O4	C10	1.419902
N5	C11	1.437327
N5	C19	1.336221
N5	N6	1.334244
N6	C21	1.307390
N7	C21	1.348621
N7	C19	1.310280
C8	C11	1.534594
C8	C12	1.528286
C9	C10	1.519996
C9	C13	1.511392
C9	H22	1.099489
C10	H23	1.095530
C10	H24	1.090665
C11	H25	1.087945
C11	H26	1.089612
C12	C16	1.391915
C12	C15	1.394519
C13	H28	1.093317
C13	C14	1.520816
C13	H27	1.093595
C14	H30	1.091777
C14	H31	1.090435
C14	H29	1.090298
C15	C17	1.387433
C16	H32	1.080522
C16	C18	1.384484
C17	C20	1.383465
C17	H33	1.081168
C18	C20	1.383198
C18	H34	1.081166
C19	H35	1.078488
C21	H36	1.078990

Solvation input


CPCM Dielectric	-0.02320995Eh
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	-1777.72724201	Eh
Nuclear Repulsion	2027.41439748	Eh
Electronic Energy	-3805.14163948	Eh
One Electron Energy	-6468.47706388	Eh
Two Electron Energy	2663.33542440	Eh
Potential Energy	-3550.53888863	Eh
Kinetic Energy	1772.81164662	Eh
Virial Ratio	2.00277277
Dispersion correction	-0.020361259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.98982	27.19393	0.20411
y	7.81612	-9.14406	-1.32795
z	7.70339	-6.67669	1.02670
μ [Debye]			4.29797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72724201	Eh
Final Single Point Energy	-1777.74760326
CPCM Dielectric	-0.02320995	Eh
Nuclear Repulsion	2027.41439748	Eh
Dispersion correction	-0.020361259	Eh

Report data

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