etaconazole_RR_CONF71_octanol

Title:	etaconazole_RR_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437903
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_RR_CONF71_octanol
Cl	2.330433	-0.629158	1.391066
Cl	2.894371	4.545158	0.261780
O	-1.699557	-0.169212	-0.583615
O	-0.562308	-1.140290	1.088214
N	-0.507814	-2.712757	-1.200587
N	-1.578767	-2.873869	-1.981207
N	-1.265966	-4.681333	-0.695835
C	-0.415322	-0.501734	-0.142711
C	-2.659836	-0.507688	0.415044
C	-1.786240	-0.696374	1.642536
C	0.220497	-1.474275	-1.146452
C	0.437327	0.760120	-0.022241
C	-3.715153	0.568308	0.541369
C	-4.519819	0.777711	-0.732086
C	1.662630	0.784819	0.643774
C	0.009600	1.947226	-0.608803
C	2.421474	1.941886	0.737498
C	0.748525	3.115904	-0.534211
C	-0.340479	-3.792415	-0.432545
C	1.952566	3.101542	0.146211
C	-1.995886	-4.068289	-1.649658
H	-3.136419	-1.456418	0.137121
H	-1.655753	0.241700	2.197426
H	-2.158729	-1.456696	2.327905
H	1.253039	-1.694315	-0.881210
H	0.225817	-1.024138	-2.138042
H	-4.386068	0.271729	1.352986
H	-3.246702	1.506553	0.852746
H	-5.311823	1.510535	-0.574484
H	-3.896925	1.141456	-1.549932
H	-4.993111	-0.149266	-1.062209
H	-0.930109	1.969279	-1.141332
H	3.364704	1.933832	1.265969
H	0.382644	4.020004	-1.000548
H	0.461845	-3.886296	0.282353
H	-2.859892	-4.518036	-2.114140

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	1.733129
Cl2	C20	1.727536
O3	C9	1.426191
O3	C8	1.397937
O4	C8	1.394466
O4	C10	1.415042
N5	C19	1.335497
N5	C11	1.437778
N5	N6	1.335015
N6	C21	1.307881
N7	C21	1.348475
N7	C19	1.309971
C8	C12	1.527678
C8	C11	1.535447
C9	H22	1.097479
C9	C10	1.518390
C9	C13	1.512422
C10	H24	1.089297
C10	H23	1.097685
C11	H26	1.088991
C11	H25	1.088538
C12	C16	1.391483
C12	C15	1.394831
C13	H28	1.093940
C13	H27	1.093987
C13	C14	1.520863
C14	H31	1.091912
C14	H30	1.090495
C14	H29	1.090477
C15	C17	1.386879
C16	C18	1.384696
C16	H32	1.080336
C17	H33	1.081217
C17	C20	1.383581
C18	C20	1.383075
C18	H34	1.081081
C19	H35	1.078711
C21	H36	1.079130

Solvation input


CPCM Dielectric	-0.02293813Eh
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	-1777.72745856	Eh
Nuclear Repulsion	2022.32284777	Eh
Electronic Energy	-3800.05030633	Eh
One Electron Energy	-6458.15914369	Eh
Two Electron Energy	2658.10883736	Eh
Potential Energy	-3550.53671357	Eh
Kinetic Energy	1772.80925501	Eh
Virial Ratio	2.00277424
Dispersion correction	-0.020268296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.56301	31.24972	-0.31330
y	-6.68300	8.00322	1.32022
z	-4.03199	4.58543	0.55344
μ [Debye]			3.72479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72745856	Eh
Final Single Point Energy	-1777.74772686
CPCM Dielectric	-0.02293813	Eh
Nuclear Repulsion	2022.32284777	Eh
Dispersion correction	-0.020268296	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License