fenhexamid_CONF4_gas

Title:	fenhexamid_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437616
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
fenhexamid_CONF4_gas
Cl	1.133402	-1.426716	-1.360243
Cl	4.169362	-0.807271	-1.229887
O	-1.518072	1.710530	1.806502
O	4.863664	1.400185	0.647266
N	-0.569577	0.245249	0.357536
C	-3.001182	0.230105	0.602776
C	-3.239195	0.447268	-0.908265
C	-3.037246	-1.282184	0.913912
C	-4.512210	-0.228212	-1.409624
C	-4.311248	-1.957245	0.413093
C	-4.516629	-1.716062	-1.078058
C	-4.071003	0.958782	1.415779
C	-1.634944	0.816936	0.999207
C	0.784841	0.555413	0.456864
C	1.695793	-0.170465	-0.315894
C	1.300715	1.556879	1.282826
C	3.059147	0.097609	-0.266107
C	2.654783	1.817637	1.328624
C	3.560031	1.099265	0.559734
H	-2.401305	0.047072	-1.489478
H	-3.266750	1.518982	-1.122432
H	-2.921989	-1.435087	1.990229
H	-2.187989	-1.793077	0.446858
H	-4.591726	-0.083174	-2.489360
H	-5.394042	0.252501	-0.977745
H	-5.178890	-1.594436	0.970246
H	-4.251329	-3.028720	0.616529
H	-5.449178	-2.176419	-1.411521
H	-3.713661	-2.210683	-1.636320
H	-4.062019	2.029268	1.215508
H	-5.067193	0.589070	1.180312
H	-3.915958	0.825573	2.485645
H	-0.785359	-0.491743	-0.292529
H	0.630562	2.136331	1.894471
H	3.028840	2.599389	1.975697
H	5.379019	0.834226	0.062390

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	1.727749
Cl2	C17	1.726342
O3	C13	1.209915
O4	H36	0.963317
O4	C19	1.340774
N5	C13	1.368786
N5	C14	1.393024
N5	H33	1.006133
C6	C7	1.545010
C6	C12	1.528549
C6	C8	1.544385
C6	C13	1.538874
C7	H20	1.095457
C7	H21	1.093251
C7	C9	1.525844
C8	C10	1.526305
C8	H22	1.093216
C8	H23	1.095622
C9	H24	1.092332
C9	C11	1.524353
C9	H25	1.093267
C10	H26	1.093093
C10	H27	1.092261
C10	C11	1.524428
C11	H28	1.092142
C11	H29	1.095931
C12	H31	1.088359
C12	H30	1.089096
C12	H32	1.089218
C14	C15	1.397815
C14	C16	1.396880
C15	C17	1.390351
C16	C18	1.379707
C16	H34	1.076559
C17	C19	1.391479
C18	H35	1.081554
C18	C19	1.388065

Total SCF energy

	Value	Units
Total Energy	-1669.45999215	Eh
Nuclear Repulsion	1726.23187957	Eh
Electronic Energy	-3395.69187172	Eh
One Electron Energy	-5720.28349527	Eh
Two Electron Energy	2324.59162355	Eh
Potential Energy	-3334.29186708	Eh
Kinetic Energy	1664.83187493	Eh
Virial Ratio	2.00277993
Dispersion correction	-0.017938148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.73953	48.29366	-0.44588
y	1.24289	-1.96652	-0.72362
z	6.55176	-7.18873	-0.63697
μ [Debye]			2.69977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.45999215	Eh
Final Single Point Energy	-1669.4779303
Nuclear Repulsion	1726.23187957	Eh
Dispersion correction	-0.017938148	Eh

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