Profenofos_CONF544_gas

Title:	Profenofos_CONF544_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395659
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_CONF544_gas
Br	4.981140	0.416299	-0.570740
Cl	0.219068	2.901620	0.635834
S	-2.207305	-2.307012	0.703296
P	-1.996010	-0.383321	-0.025571
O	-0.831186	0.204608	0.953212
O	-3.270665	0.372755	0.551961
O	-1.723826	-0.255583	-1.465977
C	-3.019526	-3.089447	-0.741112
C	-4.447876	-2.636566	-0.995272
C	-5.379997	-2.807921	0.192632
C	0.479534	0.220970	0.580123
C	-3.585086	1.705696	0.101960
C	1.110686	1.447660	0.413282
C	1.205718	-0.945472	0.401820
C	-4.543571	1.671345	-1.064932
C	2.454113	1.513247	0.080426
C	2.546128	-0.894561	0.060211
C	3.161884	0.336460	-0.101312
H	-2.988678	-4.153938	-0.501390
H	-2.388910	-2.926722	-1.613635
H	-4.447969	-1.597262	-1.329824
H	-4.816789	-3.219821	-1.844175
H	-5.399495	-3.842826	0.538275
H	-5.075070	-2.182401	1.030665
H	-6.399729	-2.531100	-0.073932
H	-4.030620	2.200306	0.964333
H	-2.675497	2.253018	-0.155685
H	0.719590	-1.902732	0.537884
H	-4.078608	1.229132	-1.944228
H	-5.442054	1.106154	-0.819210
H	-4.847367	2.686949	-1.319147
H	2.927383	2.477247	-0.041463
H	3.098449	-1.813203	-0.077777

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	1.880540
Cl2	C13	1.720032
S3	P4	2.067965
S3	C8	1.832545
P4	O5	1.631101
P4	O7	1.471452
P4	O6	1.590578
O5	C11	1.362883
O6	C12	1.441559
C8	H19	1.091586
C8	C9	1.519830
C8	H20	1.088785
C9	H21	1.091823
C9	H22	1.094038
C9	C10	1.519647
C10	H25	1.089743
C10	H24	1.089291
C10	H23	1.091273
C11	C13	1.389589
C11	C14	1.385540
C12	H27	1.092380
C12	H26	1.089416
C12	C15	1.510467
C13	C16	1.385601
C14	C17	1.384192
C14	H28	1.082211
C15	H30	1.089537
C15	H29	1.088533
C15	H31	1.090123
C16	C18	1.385206
C16	H32	1.080804
C17	H33	1.080742
C17	C18	1.385878

Total SCF energy

	Value	Units
Total Energy	-4428.04496188	Eh
Nuclear Repulsion	2221.94400760	Eh
Electronic Energy	-6649.98896948	Eh
One Electron Energy	-10555.62550900	Eh
Two Electron Energy	3905.63653952	Eh
Potential Energy	-8847.51271442	Eh
Kinetic Energy	4419.46775253	Eh
Virial Ratio	2.00194078
Dispersion correction	-0.017424234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.88607	86.91878	-0.96729
y	-18.81703	18.39083	-0.42620
z	-1.65005	1.71965	0.06960
μ [Debye]			2.69256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04496188	Eh
Final Single Point Energy	-4428.06238612
Nuclear Repulsion	2221.9440076	Eh
Dispersion correction	-0.017424234	Eh

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