fenhexamid_CONF10_gas

Title:	fenhexamid_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437620
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_CONF10_gas
Cl	0.577083	-0.806055	-1.528777
Cl	3.576058	-0.027971	-1.908951
O	-1.293156	1.488299	0.006478
O	4.826094	1.055178	0.555897
N	-0.528712	-0.254381	1.196177
C	-2.965014	0.086863	1.031069
C	-3.919498	0.569294	-0.069192
C	-3.156190	-1.427514	1.203047
C	-3.747493	-0.193803	-1.378586
C	-2.964429	-2.209500	-0.092175
C	-3.905888	-1.696041	-1.175816
C	-3.287811	0.803072	2.349006
C	-1.535097	0.504520	0.664024
C	0.826253	0.072219	1.005950
C	1.451004	-0.129535	-0.222017
C	1.574403	0.601923	2.047756
C	2.789934	0.202751	-0.389154
C	2.909590	0.915936	1.895557
C	3.534793	0.726791	0.669151
H	-3.786954	1.638805	-0.233312
H	-4.943941	0.431594	0.295371
H	-4.179866	-1.584170	1.560658
H	-2.524906	-1.830813	2.003320
H	-2.763696	0.022231	-1.803575
H	-4.478511	0.165171	-2.106674
H	-3.141081	-3.272111	0.090773
H	-1.928877	-2.123524	-0.434248
H	-4.939620	-1.917125	-0.887364
H	-3.727378	-2.227826	-2.113138
H	-3.178382	1.883067	2.247539
H	-4.317028	0.596248	2.647262
H	-2.636634	0.473599	3.161048
H	-0.749363	-1.070878	1.738038
H	1.086886	0.778212	2.997174
H	3.480590	1.327651	2.716158
H	5.136292	0.891791	-0.342149

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	1.711444
Cl2	C17	1.726559
O3	C13	1.207776
O4	H36	0.964056
O4	C19	1.337207
N5	C13	1.368184
N5	C14	1.406693
N5	H33	1.004474
C6	C7	1.534390
C6	C12	1.534311
C6	C8	1.536054
C6	C13	1.534217
C7	H20	1.090118
C7	H21	1.096062
C7	C9	1.525259
C8	H23	1.096178
C8	H22	1.095600
C8	C10	1.525082
C9	C11	1.524114
C9	H24	1.093226
C9	H25	1.092411
C10	H26	1.092620
C10	C11	1.524553
C10	H27	1.093972
C11	H28	1.095758
C11	H29	1.092352
C12	H30	1.090257
C12	H32	1.091786
C12	H31	1.091339
C14	C15	1.392452
C14	C16	1.387687
C15	C17	1.389634
C16	C18	1.380034
C16	H34	1.081732
C17	C19	1.396224
C18	H35	1.081174
C18	C19	1.389506

Total SCF energy

	Value	Units
Total Energy	-1669.45696751	Eh
Nuclear Repulsion	1777.13708051	Eh
Electronic Energy	-3446.59404802	Eh
One Electron Energy	-5822.77708135	Eh
Two Electron Energy	2376.18303334	Eh
Potential Energy	-3334.32043494	Eh
Kinetic Energy	1664.86346743	Eh
Virial Ratio	2.00275909
Dispersion correction	-0.019663538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.21520	41.08678	-0.12842
y	-3.75734	2.87131	-0.88603
z	15.18642	-14.25038	0.93604
μ [Debye]			3.29232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.45696751	Eh
Final Single Point Energy	-1669.47663105
Nuclear Repulsion	1777.13708051	Eh
Dispersion correction	-0.019663538	Eh

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