etaconazole_RS_CONF6_octanol

Title:	etaconazole_RS_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209388
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_CONF6_octanol
Cl	0.740724	-1.229662	2.573047
Cl	4.437317	-1.394041	-1.259870
O	-2.030684	0.010408	-0.764974
O	-1.868674	-1.162369	1.131380
N	-0.540234	2.182397	0.571985
N	0.726079	2.426933	0.915816
N	0.116598	3.726036	-0.801967
C	-1.251773	-0.162635	0.386308
C	-2.932604	-1.090739	-0.905659
C	-2.462647	-2.039826	0.191835
C	-1.293146	1.132976	1.207714
C	0.178044	-0.530139	-0.011207
C	-4.370401	-0.631390	-0.741078
C	-4.774688	0.463480	-1.714781
C	1.126688	-0.985291	0.902375
C	0.598480	-0.351181	-1.325067
C	2.433056	-1.258810	0.528218
C	1.897401	-0.612297	-1.727677
C	-0.889103	2.959277	-0.457314
C	2.806795	-1.065119	-0.789950
C	1.077891	3.358601	0.068744
H	-2.792660	-1.529273	-1.898249
H	-3.274554	-2.577138	0.681474
H	-1.737927	-2.771657	-0.181670
H	-0.876725	0.981868	2.200639
H	-2.330375	1.448851	1.321144
H	-4.535443	-0.300268	0.289264
H	-5.010065	-1.506160	-0.889406
H	-4.202222	1.378667	-1.557801
H	-4.627505	0.152131	-2.751448
H	-5.829327	0.715959	-1.596028
H	-0.103356	0.007474	-2.064165
H	3.146893	-1.614006	1.258397
H	2.187608	-0.460352	-2.757989
H	-1.869111	2.938760	-0.907005
H	2.064165	3.795969	0.081783

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	1.732002
Cl2	C20	1.728472
O3	C9	1.430306
O3	C8	1.400749
O4	C10	1.416150
O4	C8	1.391103
N5	C11	1.439553
N5	C19	1.335930
N5	N6	1.334753
N6	C21	1.307405
N7	C21	1.348047
N7	C19	1.310778
C8	C11	1.534610
C8	C12	1.528873
C9	C10	1.525162
C9	C13	1.518337
C9	H22	1.094135
C10	H24	1.095583
C10	H23	1.089791
C11	H26	1.090178
C11	H25	1.087263
C12	C15	1.393456
C12	C16	1.391050
C13	C14	1.519962
C13	H27	1.094754
C13	H28	1.093798
C14	H30	1.092373
C14	H31	1.090922
C14	H29	1.090838
C15	C17	1.386147
C16	C18	1.384728
C16	H32	1.080497
C17	C20	1.383750
C17	H33	1.081152
C18	C20	1.382526
C18	H34	1.081134
C19	H35	1.078452
C21	H36	1.078980

Solvation input


CPCM Dielectric	-0.02349511Eh
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	-1777.72625454	Eh
Nuclear Repulsion	2059.30942414	Eh
Electronic Energy	-3837.03567869	Eh
One Electron Energy	-6532.55236843	Eh
Two Electron Energy	2695.51668975	Eh
Potential Energy	-3550.53435111	Eh
Kinetic Energy	1772.80809657	Eh
Virial Ratio	2.00277422
Dispersion correction	-0.021345813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.99109	32.78467	-2.20643
y	4.30260	-5.65160	-1.34900
z	-9.99905	9.45501	-0.54403
μ [Debye]			6.71732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72625454	Eh
Final Single Point Energy	-1777.74760036
CPCM Dielectric	-0.02349511	Eh
Nuclear Repulsion	2059.30942414	Eh
Dispersion correction	-0.021345813	Eh

Report data

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