Profenofos_CONF785_gas

Title:	Profenofos_CONF785_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395592
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_CONF785_gas
Br	4.371873	-1.223378	-0.098643
Cl	0.122553	0.938344	2.651931
S	-2.756558	-0.437102	0.799137
P	-2.208828	1.027213	-0.563668
O	-0.861809	1.730085	0.009585
O	-3.162309	2.255212	-0.234275
O	-2.126461	0.537029	-1.950488
C	-2.489305	-1.957692	-0.180567
C	-1.041879	-2.413855	-0.213274
C	-0.898795	-3.754205	-0.921045
C	0.317139	1.047581	-0.034172
C	-4.543051	2.204823	-0.618853
C	0.898171	0.618683	1.154672
C	0.956879	0.797724	-1.238883
C	-5.165521	3.545038	-0.314008
C	2.109956	-0.055573	1.139443
C	2.165023	0.122619	-1.265189
C	2.730577	-0.304571	-0.073713
H	-2.885172	-1.803487	-1.183164
H	-3.118642	-2.700684	0.313625
H	-0.435621	-1.664818	-0.725672
H	-0.656707	-2.481967	0.806219
H	-1.466159	-4.537680	-0.416016
H	-1.252730	-3.699695	-1.951316
H	0.143899	-4.069181	-0.947934
H	-4.621752	1.972935	-1.683702
H	-5.043792	1.406746	-0.063340
H	0.503861	1.135287	-2.160531
H	-4.680549	4.343348	-0.874359
H	-6.218718	3.528921	-0.593719
H	-5.101948	3.780416	0.747621
H	2.550055	-0.380924	2.071450
H	2.653025	-0.066671	-2.210790

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	1.881138
Cl2	C13	1.716261
S3	C8	1.828507
S3	P4	2.073997
P4	O7	1.473205
P4	O6	1.589216
P4	O5	1.623918
O5	C11	1.362954
O6	C12	1.434185
C8	C9	1.517958
C8	H20	1.091938
C8	H19	1.088894
C9	H21	1.091401
C9	C10	1.522482
C9	H22	1.091954
C10	H25	1.089561
C10	H23	1.091233
C10	H24	1.090734
C11	C13	1.391007
C11	C14	1.386732
C12	H27	1.093738
C12	H26	1.092643
C12	C15	1.508833
C13	C16	1.386822
C14	C17	1.384222
C14	H28	1.081022
C15	H30	1.089827
C15	H31	1.089266
C15	H29	1.089261
C16	H32	1.080823
C16	C18	1.385250
C17	H33	1.080804
C17	C18	1.386347

Total SCF energy

	Value	Units
Total Energy	-4428.04773344	Eh
Nuclear Repulsion	2272.38681988	Eh
Electronic Energy	-6700.43455332	Eh
One Electron Energy	-10656.50622190	Eh
Two Electron Energy	3956.07166858	Eh
Potential Energy	-8847.52292679	Eh
Kinetic Energy	4419.47519335	Eh
Virial Ratio	2.00193972
Dispersion correction	-0.017982393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.65591	65.86616	-0.78976
y	4.21987	-4.53132	-0.31145
z	-10.65400	10.61129	-0.04271
μ [Debye]			2.16059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04773344	Eh
Final Single Point Energy	-4428.06571583
Nuclear Repulsion	2272.38681988	Eh
Dispersion correction	-0.017982393	Eh

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