etaconazole_RS_CONF70_water

Title:	etaconazole_RS_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209293
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_CONF70_water
Cl	0.718820	-0.051179	2.130602
Cl	4.325748	-2.105463	-1.182998
O	-2.082968	-0.454667	-1.375560
O	-1.846120	-0.137806	0.808076
N	-0.462899	2.390786	0.242797
N	0.835170	2.622699	0.028368
N	0.206019	3.452034	2.016441
C	-1.246929	0.131945	-0.416688
C	-2.726557	-1.585637	-0.780462
C	-2.344571	-1.459564	0.701552
C	-1.270545	1.639419	-0.679827
C	0.165613	-0.450525	-0.531074
C	-4.216180	-1.544094	-1.070567
C	-4.939506	-0.308942	-0.556602
C	1.079022	-0.555542	0.516062
C	0.597311	-0.864637	-1.789846
C	2.354702	-1.068764	0.322158
C	1.865166	-1.370251	-2.013539
C	-0.816508	2.879803	1.432530
C	2.736013	-1.471448	-0.943417
C	1.187946	3.254086	1.116776
H	-2.306033	-2.503406	-1.202082
H	-3.188026	-1.571255	1.382208
H	-1.581689	-2.193147	0.981545
H	-2.298944	1.992708	-0.602389
H	-0.920260	1.844194	-1.689930
H	-4.654055	-2.443725	-0.630414
H	-4.364413	-1.637265	-2.149380
H	-4.541708	0.607515	-0.992492
H	-5.996804	-0.357370	-0.817475
H	-4.883115	-0.215455	0.528944
H	-0.076920	-0.792502	-2.631444
H	3.040116	-1.145510	1.154318
H	2.160784	-1.680690	-3.005562
H	-1.821354	2.815509	1.817962
H	2.198899	3.599979	1.263577

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	1.729412
Cl2	C20	1.728187
O3	C9	1.430888
O3	C8	1.400896
O4	C10	1.416632
O4	C8	1.389907
N5	C11	1.438082
N5	N6	1.335944
N5	C19	1.334032
N6	C21	1.306802
N7	C21	1.346388
N7	C19	1.309184
C8	C12	1.532198
C8	C11	1.530450
C9	C10	1.535634
C9	C13	1.518178
C9	H22	1.094031
C10	H24	1.094774
C10	H23	1.089580
C11	H25	1.090144
C11	H26	1.088550
C12	C16	1.393685
C12	C15	1.393499
C13	C14	1.520842
C13	H27	1.093071
C13	H28	1.092928
C14	H31	1.091022
C14	H30	1.090082
C14	H29	1.090017
C15	C17	1.388652
C16	C18	1.383163
C16	H32	1.080777
C17	C20	1.381750
C17	H33	1.080820
C18	C20	1.383393
C18	H34	1.080681
C19	H35	1.078150
C21	H36	1.078526

Solvation input


CPCM Dielectric	-0.02843695Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71585161	Eh
Nuclear Repulsion	2075.06352127	Eh
Electronic Energy	-3852.77937288	Eh
One Electron Energy	-6564.34321931	Eh
Two Electron Energy	2711.56384643	Eh
Potential Energy	-3550.54416308	Eh
Kinetic Energy	1772.82831146	Eh
Virial Ratio	2.00275692
Dispersion correction	-0.021678750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.37854	32.23458	-2.14396
y	-0.36735	-1.18091	-1.54825
z	-7.22787	6.06138	-1.16649
μ [Debye]			7.34680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71585161	Eh
Final Single Point Energy	-1777.73753036
CPCM Dielectric	-0.02843695	Eh
Nuclear Repulsion	2075.06352127	Eh
Dispersion correction	-0.021678750	Eh

Report data

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