etaconazole_RS_CONF4_octanol

Title:	etaconazole_RS_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209402
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_CONF4_octanol
Cl	0.114067	-0.208058	-2.702422
Cl	4.181228	-2.143229	0.142975
O	-2.197793	-0.174095	-0.832743
O	-1.880609	0.310181	1.310003
N	-0.153189	2.555115	0.442044
N	1.077773	2.697729	-0.053408
N	0.991319	3.441334	2.056081
C	-1.298054	0.418163	0.042456
C	-2.756647	-1.291657	-0.153885
C	-2.683011	-0.863526	1.321065
C	-1.188577	1.902875	-0.316674
C	0.068614	-0.267948	0.031122
C	-4.154970	-1.557736	-0.668684
C	-4.773135	-2.785864	-0.017495
C	0.765185	-0.563752	-1.138538
C	0.698118	-0.564055	1.236024
C	2.024181	-1.143818	-1.114227
C	1.956412	-1.138691	1.291879
C	-0.189651	2.995094	1.702536
C	2.609366	-1.426005	0.107421
C	1.727515	3.234087	0.946072
H	-2.128521	-2.175777	-0.323523
H	-3.661321	-0.603456	1.733141
H	-2.240052	-1.638400	1.951304
H	-2.144255	2.390237	-0.122239
H	-0.955568	2.028430	-1.371444
H	-4.114271	-1.702535	-1.751069
H	-4.779983	-0.678966	-0.485613
H	-4.179729	-3.681734	-0.208387
H	-4.866901	-2.676101	1.064848
H	-5.774020	-2.967110	-0.409465
H	0.200200	-0.337056	2.168020
H	2.540444	-1.365881	-2.037698
H	2.413294	-1.353529	2.247774
H	-1.082637	2.979464	2.307184
H	2.772678	3.491563	0.871771

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	1.730955
Cl2	C20	1.728127
O3	C9	1.422009
O3	C8	1.387902
O4	C10	1.421816
O4	C8	1.399180
N5	C11	1.439826
N5	C19	1.335571
N5	N6	1.334571
N6	C21	1.307213
N7	C21	1.347982
N7	C19	1.311036
C8	C11	1.531447
C8	C12	1.529267
C9	C10	1.537594
C9	C13	1.513646
C9	H22	1.097719
C10	H23	1.092947
C10	H24	1.092631
C11	H25	1.090251
C11	H26	1.087473
C12	C15	1.393132
C12	C16	1.391310
C13	C14	1.521339
C13	H28	1.093797
C13	H27	1.092786
C14	H30	1.091928
C14	H29	1.091400
C14	H31	1.090074
C15	C17	1.386412
C16	C18	1.384424
C16	H32	1.080772
C17	C20	1.383653
C17	H33	1.081036
C18	C20	1.382693
C18	H34	1.081033
C19	H35	1.078549
C21	H36	1.078972

Solvation input


CPCM Dielectric	-0.02334532Eh
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	-1777.72672146	Eh
Nuclear Repulsion	2051.08183091	Eh
Electronic Energy	-3828.80855237	Eh
One Electron Energy	-6516.06264868	Eh
Two Electron Energy	2687.25409631	Eh
Potential Energy	-3550.53836372	Eh
Kinetic Energy	1772.81164226	Eh
Virial Ratio	2.00277248
Dispersion correction	-0.020819887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.05756	29.90926	-2.14830
y	-4.41820	3.13644	-1.28176
z	8.87854	-8.46355	0.41499
μ [Debye]			6.44550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72672146	Eh
Final Single Point Energy	-1777.74754135
CPCM Dielectric	-0.02334532	Eh
Nuclear Repulsion	2051.08183091	Eh
Dispersion correction	-0.020819887	Eh

Report data

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