fenhexamid_CONF1_gas

Title:	fenhexamid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437621
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_CONF1_gas
Cl	1.415672	-2.101471	0.167735
Cl	4.323283	-1.083701	-0.180360
O	-1.876064	1.870124	0.630427
O	4.547553	1.886496	-0.301471
N	-0.645145	-0.009355	0.316677
C	-3.037177	-0.242284	0.756173
C	-4.316891	0.587384	0.585672
C	-3.098257	-1.422510	-0.227773
C	-4.567844	1.029017	-0.853006
C	-3.293357	-0.979882	-1.673048
C	-4.565793	-0.152604	-1.815482
C	-2.954448	-0.768143	2.195419
C	-1.812840	0.664322	0.543740
C	0.644969	0.497449	0.171611
C	1.710840	-0.401875	0.082080
C	0.947508	1.859037	0.097924
C	3.019114	0.042229	-0.075737
C	2.247469	2.293995	-0.058126
C	3.307039	1.401727	-0.149237
H	-4.292993	1.453622	1.247516
H	-5.154814	-0.035652	0.918511
H	-3.948102	-2.046473	0.069620
H	-2.229751	-2.084453	-0.138796
H	-3.808251	1.753706	-1.153753
H	-5.524991	1.552791	-0.906560
H	-3.336075	-1.856843	-2.322951
H	-2.430260	-0.394111	-2.006530
H	-5.431445	-0.792056	-1.610865
H	-4.676504	0.196011	-2.844646
H	-3.828211	-1.382483	2.417725
H	-2.068672	-1.384486	2.359998
H	-2.930778	0.050665	2.915340
H	-0.711094	-1.012619	0.286567
H	0.154370	2.583586	0.167638
H	2.455417	3.353919	-0.112002
H	5.185881	1.167118	-0.356647

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	1.727162
Cl2	C17	1.726129
O3	C13	1.210566
O4	H36	0.963334
O4	C19	1.340541
N5	C13	1.367081
N5	C14	1.393660
N5	H33	1.005880
C6	C8	1.537795
C6	C12	1.534536
C6	C7	1.534629
C6	C13	1.538201
C7	H20	1.090402
C7	H21	1.095934
C7	C9	1.525717
C8	H23	1.095622
C8	H22	1.095449
C8	C10	1.524075
C9	C11	1.524005
C9	H24	1.092064
C9	H25	1.092400
C10	C11	1.524392
C10	H27	1.095114
C10	H26	1.092364
C11	H29	1.092231
C11	H28	1.095500
C12	H30	1.091007
C12	H32	1.090547
C12	H31	1.091588
C14	C15	1.397455
C14	C16	1.396740
C15	C17	1.390581
C16	C18	1.379652
C16	H34	1.076522
C17	C19	1.391595
C18	H35	1.081473
C18	C19	1.388212

Total SCF energy

	Value	Units
Total Energy	-1669.46274651	Eh
Nuclear Repulsion	1739.78302218	Eh
Electronic Energy	-3409.24576869	Eh
One Electron Energy	-5747.47229470	Eh
Two Electron Energy	2338.22652601	Eh
Potential Energy	-3334.30152022	Eh
Kinetic Energy	1664.83877371	Eh
Virial Ratio	2.00277743
Dispersion correction	-0.018342876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.82404	47.59808	-0.22596
y	5.33418	-6.20501	-0.87083
z	-1.11791	1.00815	-0.10976
μ [Debye]			2.30372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.46274651	Eh
Final Single Point Energy	-1669.48108938
Nuclear Repulsion	1739.78302218	Eh
Dispersion correction	-0.018342876	Eh

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