Profenofos_CONF596_gas

Title:	Profenofos_CONF596_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395645
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_CONF596_gas
Br	4.486716	1.582496	0.779297
Cl	0.303256	-1.931162	1.396512
S	-3.404201	-1.552321	-1.493940
P	-1.990942	-0.070813	-1.272696
O	-0.604439	-0.924343	-1.207447
O	-2.005127	0.497619	0.223192
O	-2.109342	0.938797	-2.335385
C	-2.973532	-2.796559	-0.218213
C	-3.422801	-2.463580	1.193701
C	-4.929437	-2.330796	1.341612
C	0.540340	-0.329427	-0.762352
C	-2.688865	1.716063	0.547256
C	1.088659	-0.728389	0.450767
C	1.177412	0.647253	-1.511116
C	-4.182078	1.519730	0.680869
C	2.270441	-0.169549	0.908874
C	2.355696	1.219145	-1.060432
C	2.892742	0.808387	0.149713
H	-1.903430	-2.986084	-0.267932
H	-3.474629	-3.698653	-0.575829
H	-3.062866	-3.270808	1.838854
H	-2.920220	-1.559737	1.538105
H	-5.438724	-3.251660	1.052510
H	-5.202502	-2.116244	2.374634
H	-5.324700	-1.527176	0.719954
H	-2.254865	2.038267	1.493233
H	-2.462246	2.475898	-0.202519
H	0.748654	0.954597	-2.455615
H	-4.419702	0.749418	1.414327
H	-4.641268	2.451276	1.012728
H	-4.641946	1.244291	-0.267944
H	2.684781	-0.494627	1.852703
H	2.842974	1.979839	-1.653696

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	1.880525
Cl2	C13	1.719870
S3	C8	1.833326
S3	P4	2.059397
P4	O6	1.600312
P4	O5	1.629467
P4	O7	1.470591
O5	C11	1.364754
O6	C12	1.434267
C8	C9	1.518624
C8	H20	1.092136
C8	H19	1.087892
C9	C10	1.519691
C9	H21	1.094254
C9	H22	1.090016
C10	H24	1.089831
C10	H23	1.091304
C10	H25	1.090182
C11	C13	1.389778
C11	C14	1.385789
C12	H26	1.089515
C12	C15	1.511980
C12	H27	1.091269
C13	C16	1.385198
C14	C17	1.385110
C14	H28	1.081837
C15	H30	1.090304
C15	H29	1.089865
C15	H31	1.089767
C16	H32	1.080818
C16	C18	1.385620
C17	C18	1.386215
C17	H33	1.080767

Total SCF energy

	Value	Units
Total Energy	-4428.04484955	Eh
Nuclear Repulsion	2268.03762970	Eh
Electronic Energy	-6696.08247926	Eh
One Electron Energy	-10647.45364785	Eh
Two Electron Energy	3951.37116860	Eh
Potential Energy	-8847.50780359	Eh
Kinetic Energy	4419.46295403	Eh
Virial Ratio	2.00194184
Dispersion correction	-0.019190420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.21073	76.82104	-0.38969
y	-18.37269	18.13242	-0.24027
z	-0.59181	1.72497	1.13316
μ [Debye]			3.10645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04484955	Eh
Final Single Point Energy	-4428.06403997
Nuclear Repulsion	2268.0376297	Eh
Dispersion correction	-0.019190420	Eh

Report data

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