fenarimol_CONF1_gas

Title:	fenarimol_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437723
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF1_gas
Cl	-0.068115	2.773003	1.344108
Cl	-5.101038	-0.395108	-0.817005
O	0.908345	-0.072630	2.061998
N	1.452256	-3.451192	-1.067653
N	2.988649	-3.186039	0.706343
C	0.743965	-0.159018	0.667431
C	-0.734689	-0.161373	0.283703
C	1.491017	0.988052	-0.031683
C	1.350870	-1.504732	0.300699
C	-1.646726	-0.791031	1.124520
C	-1.196371	0.385103	-0.906930
C	1.196902	2.327771	0.235431
C	2.502757	0.749520	-0.957403
C	0.895180	-2.291779	-0.747665
C	2.428625	-2.025641	1.011539
C	-2.988678	-0.864757	0.793522
C	-2.537225	0.315402	-1.253020
C	1.873821	3.369121	-0.376379
C	3.189666	1.779454	-1.582110
C	-3.428602	-0.307920	-0.397172
C	2.877972	3.094402	-1.289709
C	2.472589	-3.839058	-0.322422
H	-1.308241	-1.235412	2.051025
H	-0.511831	0.879272	-1.584508
H	2.767475	-0.268146	-1.204729
H	0.507834	0.744913	2.376367
H	0.050370	-1.983326	-1.354197
H	2.853666	-1.490220	1.851422
H	-3.688404	-1.355089	1.456065
H	-2.883906	0.747951	-2.181209
H	1.613693	4.390582	-0.135621
H	3.968876	1.545857	-2.294679
H	3.407531	3.908047	-1.766263
H	2.931789	-4.787585	-0.577702

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	C12	1.740018
Cl2	C20	1.726529
O3	C6	1.406876
O3	H26	0.963127
N4	C22	1.321699
N4	C14	1.325505
N5	C15	1.324120
N5	C22	1.323295
C6	C7	1.527636
C6	C9	1.521109
C6	C8	1.537081
C7	C11	1.389026
C7	C10	1.391134
C8	C12	1.397391
C8	C13	1.391931
C9	C15	1.392191
C9	C14	1.387863
C10	C16	1.384135
C10	H23	1.081877
C11	H24	1.082548
C11	C17	1.386552
C12	C18	1.384536
C13	C19	1.386675
C13	H25	1.080227
C14	H27	1.084771
C15	H28	1.082931
C16	H29	1.081205
C16	C20	1.386129
C17	H30	1.081120
C17	C20	1.384037
C18	C21	1.384905
C18	H31	1.081209
C19	C21	1.382657
C19	H32	1.081430
C21	H33	1.081459
C22	H34	1.084314

Total SCF energy

	Value	Units
Total Energy	-1760.22339982	Eh
Nuclear Repulsion	2006.18030751	Eh
Electronic Energy	-3766.40370734	Eh
One Electron Energy	-6398.87269285	Eh
Two Electron Energy	2632.46898552	Eh
Potential Energy	-3515.60045289	Eh
Kinetic Energy	1755.37705306	Eh
Virial Ratio	2.00276086
Dispersion correction	-0.019849239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.94834	-15.54079	0.40755
y	-2.30546	3.65200	1.34654
z	-3.88218	3.54967	-0.33251
μ [Debye]			3.67448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.22339982	Eh
Final Single Point Energy	-1760.24324906
Nuclear Repulsion	2006.18030751	Eh
Dispersion correction	-0.019849239	Eh

Report data

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