fenhexamid_CONF3_gas

Title:	fenhexamid_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437617
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_CONF3_gas
Cl	1.549989	-1.942763	0.864507
Cl	4.478692	-0.924792	0.889278
O	-1.641738	1.695546	-0.981841
O	4.787170	1.860517	-0.129084
N	-0.439936	-0.038474	-0.150839
C	-2.885821	-0.247875	-0.327985
C	-3.666737	0.453964	0.804832
C	-3.704450	-0.166447	-1.631897
C	-5.086665	-0.078881	0.965285
C	-5.129962	-0.688508	-1.477145
C	-5.863388	0.018119	-0.342663
C	-2.627498	-1.712187	0.035391
C	-1.599551	0.570626	-0.533382
C	0.858700	0.467773	-0.164733
C	1.894915	-0.347657	0.299024
C	1.199465	1.746260	-0.611332
C	3.211495	0.098330	0.316994
C	2.507427	2.184240	-0.589331
C	3.537380	1.376406	-0.126704
H	-3.715699	1.522902	0.582425
H	-3.117211	0.355384	1.746066
H	-3.187381	-0.715654	-2.424666
H	-3.744584	0.876103	-1.953242
H	-5.593880	0.490274	1.747700
H	-5.071986	-1.116580	1.312514
H	-5.131646	-1.768624	-1.301544
H	-5.664512	-0.541706	-2.418351
H	-6.866222	-0.398577	-0.220910
H	-5.995881	1.073889	-0.602928
H	-2.139053	-1.823777	1.007363
H	-3.560702	-2.266737	0.109900
H	-2.026443	-2.222295	-0.721014
H	-0.521960	-0.977271	0.199462
H	0.429138	2.402941	-0.977624
H	2.745599	3.179526	-0.938946
H	5.403811	1.204044	0.212731

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	1.727168
Cl2	C17	1.726290
O3	C13	1.211751
O4	H36	0.963349
O4	C19	1.340278
N5	C13	1.364569
N5	C14	1.393892
N5	H33	1.005375
C6	C8	1.541743
C6	C12	1.530680
C6	C7	1.544565
C6	C13	1.538383
C7	C9	1.525079
C7	H21	1.094357
C7	H20	1.092928
C8	H23	1.091689
C8	C10	1.525969
C8	H22	1.094290
C9	H24	1.092418
C9	C11	1.524282
C9	H25	1.094350
C10	H27	1.092320
C10	H26	1.094298
C10	C11	1.524561
C11	H29	1.095419
C11	H28	1.092765
C12	H30	1.093508
C12	H31	1.088093
C12	H32	1.092532
C14	C15	1.397762
C14	C16	1.396460
C15	C17	1.390184
C16	C18	1.379520
C16	H34	1.076477
C17	C19	1.391599
C18	C19	1.388316
C18	H35	1.081458

Total SCF energy

	Value	Units
Total Energy	-1669.46117755	Eh
Nuclear Repulsion	1710.20209244	Eh
Electronic Energy	-3379.66326999	Eh
One Electron Energy	-5688.33939632	Eh
Two Electron Energy	2308.67612634	Eh
Potential Energy	-3334.29830907	Eh
Kinetic Energy	1664.83713151	Eh
Virial Ratio	2.00277748
Dispersion correction	-0.017618834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.91124	52.59420	-0.31704
y	3.30405	-4.13391	-0.82986
z	-6.59205	6.91511	0.32306
μ [Debye]			2.40272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.46117755	Eh
Final Single Point Energy	-1669.47879639
Nuclear Repulsion	1710.20209244	Eh
Dispersion correction	-0.017618834	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License