Profenofos_CONF796_gas

Title:	Profenofos_CONF796_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395586
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF796_gas
Br	4.218643	1.665929	1.049780
Cl	0.036684	-1.897332	1.335815
S	-3.436719	-1.478827	-1.891532
P	-2.062324	-0.026390	-1.418838
O	-0.676000	-0.889703	-1.327391
O	-2.249755	0.392312	0.113434
O	-2.070561	1.071512	-2.396688
C	-3.144954	-2.800459	-0.658604
C	-3.740123	-2.539761	0.713948
C	-3.545691	-3.742565	1.627493
C	0.425301	-0.288686	-0.793246
C	-2.501907	1.745158	0.526345
C	0.881601	-0.682327	0.459141
C	1.102270	0.704230	-1.484885
C	-1.226326	2.413528	0.984286
C	2.014732	-0.107036	1.011035
C	2.231916	1.292615	-0.941108
C	2.681349	0.881307	0.304171
H	-2.076405	-3.004977	-0.604532
H	-3.611926	-3.674137	-1.118114
H	-3.272888	-1.662400	1.159235
H	-4.803156	-2.312244	0.611756
H	-4.027555	-4.635607	1.226743
H	-2.487377	-3.971363	1.762127
H	-3.968240	-3.555593	2.614305
H	-2.967677	2.310193	-0.282480
H	-3.219363	1.674216	1.343906
H	0.740706	1.012606	-2.456542
H	-0.521162	2.534480	0.162497
H	-1.453355	3.405426	1.376666
H	-0.739822	1.842816	1.774896
H	2.359313	-0.429222	1.983549
H	2.751147	2.065555	-1.489976

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.880116
Cl2	C13	1.720081
S3	P4	2.054744
S3	C8	1.830833
P4	O5	1.635716
P4	O6	1.599468
P4	O7	1.470254
O5	C11	1.363597
O6	C12	1.436756
C8	H19	1.089288
C8	C9	1.518581
C8	H20	1.092028
C9	H22	1.091900
C9	C10	1.522861
C9	H21	1.089198
C10	H23	1.091017
C10	H24	1.091102
C10	H25	1.089635
C11	C13	1.389833
C11	C14	1.386555
C12	H27	1.090038
C12	H26	1.091056
C12	C15	1.511137
C13	C16	1.385472
C14	H28	1.081638
C14	C17	1.384915
C15	H31	1.089708
C15	H30	1.090581
C15	H29	1.089598
C16	H32	1.080890
C16	C18	1.385950
C17	H33	1.080876
C17	C18	1.386320

Total SCF energy

	Value	Units
Total Energy	-4428.04470931	Eh
Nuclear Repulsion	2290.08422489	Eh
Electronic Energy	-6718.12893420	Eh
One Electron Energy	-10691.46046944	Eh
Two Electron Energy	3973.33153524	Eh
Potential Energy	-8847.50510386	Eh
Kinetic Energy	4419.46039455	Eh
Virial Ratio	2.00194239
Dispersion correction	-0.019932558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.95393	62.78025	-0.17369
y	-20.59571	20.35095	-0.24476
z	-2.69191	3.78874	1.09683
μ [Debye]			2.89039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04470931	Eh
Final Single Point Energy	-4428.06464187
Nuclear Repulsion	2290.08422489	Eh
Dispersion correction	-0.019932558	Eh

Report data

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