etaconazole_RS_CONF108_gas

Title:	etaconazole_RS_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437853
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_CONF108_gas
Cl	0.568863	-1.236110	2.493256
Cl	4.372131	-1.472896	-1.228313
O	-2.057104	0.127703	-0.911136
O	-1.973910	-1.044086	0.974489
N	-0.444869	2.234453	0.624148
N	-0.684731	2.939834	-0.484122
N	1.351533	3.420292	0.326424
C	-1.315151	-0.049068	0.256891
C	-2.726516	-1.087698	-1.218862
C	-2.446449	-1.961118	0.015722
C	-1.360231	1.236016	1.096279
C	0.123229	-0.440700	-0.086779
C	-4.196126	-0.813072	-1.496969
C	-4.946027	-0.137748	-0.358198
C	1.014320	-0.978055	0.839383
C	0.606766	-0.202082	-1.369626
C	2.318056	-1.301659	0.495405
C	1.904794	-0.510121	-1.736312
C	0.780599	2.524970	1.087934
C	2.752836	-1.069635	-0.797316
C	0.415707	3.638436	-0.621580
H	-2.275136	-1.539185	-2.110285
H	-3.334797	-2.454007	0.412493
H	-1.695276	-2.729106	-0.200765
H	-1.099824	0.998220	2.126369
H	-2.373110	1.637480	1.082549
H	-4.668444	-1.767776	-1.747579
H	-4.270525	-0.198334	-2.397344
H	-4.529649	0.844268	-0.138795
H	-5.992355	0.005083	-0.626316
H	-4.926411	-0.723170	0.561943
H	-0.050394	0.250181	-2.098534
H	2.985758	-1.723576	1.232913
H	2.252419	-0.310754	-2.739919
H	1.199278	2.066445	1.971285
H	0.546782	4.338009	-1.432200

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	1.732143
Cl2	C20	1.723512
O3	C8	1.395002
O3	C9	1.421270
O4	C10	1.408359
O4	C8	1.392469
N5	N6	1.335424
N5	C19	1.342114
N5	C11	1.434459
N6	C21	1.310688
N7	C19	1.306700
N7	C21	1.349840
C8	C11	1.535593
C8	C12	1.529844
C9	H22	1.096458
C9	C13	1.520696
C9	C10	1.538017
C10	H24	1.095871
C10	H23	1.090655
C11	H25	1.088781
C11	H26	1.089626
C12	C15	1.393043
C12	C16	1.391561
C13	H28	1.092755
C13	H27	1.094235
C13	C14	1.521583
C14	H29	1.088974
C14	H30	1.089537
C14	H31	1.090763
C15	C17	1.386639
C16	H32	1.080605
C16	C18	1.383555
C17	H33	1.080629
C17	C20	1.383473
C18	H34	1.080656
C18	C20	1.383454
C19	H35	1.079744
C21	H36	1.078744

Total SCF energy

	Value	Units
Total Energy	-1777.69875636	Eh
Nuclear Repulsion	2069.24538708	Eh
Electronic Energy	-3846.94414344	Eh
One Electron Energy	-6551.93443219	Eh
Two Electron Energy	2704.99028876	Eh
Potential Energy	-3550.51426230	Eh
Kinetic Energy	1772.81550594	Eh
Virial Ratio	2.00275452
Dispersion correction	-0.021886166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.18921	32.09838	-1.09083
y	2.63483	-3.77827	-1.14344
z	-7.40261	7.23015	-0.17246
μ [Debye]			4.04067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69875636	Eh
Final Single Point Energy	-1777.72064253
Nuclear Repulsion	2069.24538708	Eh
Dispersion correction	-0.021886166	Eh

Report data

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