etaconazole_RS_CONF3_gas

Title:	etaconazole_RS_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437842
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_CONF3_gas
Cl	-0.001680	-0.873109	-2.561011
Cl	4.411578	-1.941640	0.221856
O	-2.147703	-0.651307	-0.570203
O	-1.752109	0.234296	1.440173
N	-0.348486	2.443853	0.168570
N	0.852239	2.678341	-0.369629
N	0.673749	3.698212	1.618716
C	-1.255085	0.157327	0.136974
C	-2.945562	-1.397124	0.338981
C	-2.360597	-1.013425	1.699820
C	-1.288104	1.564553	-0.469823
C	0.160263	-0.413770	0.128943
C	-4.412122	-1.029862	0.181697
C	-4.941774	-1.250082	-1.226895
C	0.787152	-0.882847	-1.023088
C	0.906125	-0.410047	1.303077
C	2.089533	-1.357211	-0.999538
C	2.208212	-0.874802	1.352079
C	-0.435014	3.055494	1.360206
C	2.790731	-1.353443	0.192665
C	1.428987	3.433904	0.530870
H	-2.807684	-2.464426	0.133609
H	-3.115964	-0.877208	2.474462
H	-1.628024	-1.749455	2.050244
H	-2.298197	1.966222	-0.371433
H	-1.037354	1.521911	-1.527166
H	-4.555635	0.013070	0.481953
H	-4.986912	-1.635312	0.889220
H	-4.406621	-0.640861	-1.953497
H	-4.840196	-2.293104	-1.530660
H	-5.998473	-0.991796	-1.289341
H	0.461065	-0.023126	2.208967
H	2.551505	-1.716914	-1.907586
H	2.761975	-0.857162	2.279835
H	-1.311195	3.005505	1.987271
H	2.429396	3.813967	0.397332

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	1.728455
Cl2	C20	1.724521
O3	C8	1.396694
O3	C9	1.421069
O4	C8	1.396884
O4	C10	1.412261
N5	N6	1.336557
N5	C19	1.342233
N5	C11	1.436522
N6	C21	1.309356
N7	C19	1.307390
N7	C21	1.350427
C8	C11	1.532833
C8	C12	1.526246
C9	C13	1.520006
C9	C10	1.530128
C9	H22	1.095592
C10	H23	1.090507
C10	H24	1.095993
C11	H26	1.087505
C11	H25	1.091470
C12	C16	1.391012
C12	C15	1.392910
C13	H28	1.094323
C13	C14	1.520907
C13	H27	1.094741
C14	H30	1.091094
C14	H31	1.089598
C14	H29	1.088802
C15	C17	1.386280
C16	H32	1.080936
C16	C18	1.383412
C17	C20	1.383127
C17	H33	1.080442
C18	C20	1.382992
C18	H34	1.080600
C19	H35	1.078611
C21	H36	1.078470

Total SCF energy

	Value	Units
Total Energy	-1777.70093710	Eh
Nuclear Repulsion	2052.03950685	Eh
Electronic Energy	-3829.74044395	Eh
One Electron Energy	-6517.66509372	Eh
Two Electron Energy	2687.92464977	Eh
Potential Energy	-3550.51318659	Eh
Kinetic Energy	1772.81224949	Eh
Virial Ratio	2.00275759
Dispersion correction	-0.020868087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.76908	31.19608	-1.57300
y	1.32162	-2.28434	-0.96272
z	7.30983	-6.83437	0.47546
μ [Debye]			4.84091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7009371	Eh
Final Single Point Energy	-1777.72180519
Nuclear Repulsion	2052.03950685	Eh
Dispersion correction	-0.020868087	Eh

Report data

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