Profenofos_CONF116_gas

Title:	Profenofos_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395750
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_CONF116_gas
Br	4.809675	-0.482841	0.240853
Cl	0.077439	1.799041	1.887533
S	-2.084583	-0.969557	0.976609
P	-2.109093	-0.069559	-0.899829
O	-0.920487	1.035171	-0.734635
O	-3.361426	0.896899	-0.997579
O	-1.990195	-0.997109	-2.032448
C	-2.731040	-2.619558	0.524877
C	-4.222117	-2.647932	0.240361
C	-4.706416	-4.066085	-0.029514
C	0.371608	0.653816	-0.530885
C	-3.739702	1.813829	0.039188
C	0.981020	0.980997	0.674769
C	1.092389	-0.021131	-1.503073
C	-5.057361	1.393876	0.644748
C	2.306168	0.652563	0.907408
C	2.416114	-0.360963	-1.279344
C	3.013305	-0.022871	-0.074549
H	-2.488634	-3.240455	1.389492
H	-2.154436	-2.992702	-0.320529
H	-4.762621	-2.221738	1.088602
H	-4.441915	-2.016119	-0.622571
H	-4.200012	-4.500195	-0.892441
H	-4.527230	-4.720114	0.825345
H	-5.776288	-4.080153	-0.235866
H	-2.967607	1.882239	0.809823
H	-3.814190	2.794871	-0.430681
H	0.614892	-0.278794	-2.438537
H	-4.965649	0.435057	1.153972
H	-5.377049	2.135408	1.377346
H	-5.835075	1.312924	-0.113805
H	2.765541	0.916821	1.849451
H	2.969498	-0.887574	-2.044038

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	1.880956
Cl2	C13	1.719433
S3	P4	2.081254
S3	C8	1.828790
P4	O7	1.468779
P4	O5	1.631104
P4	O6	1.584908
O5	C11	1.362518
O6	C12	1.434831
C8	H19	1.091711
C8	C9	1.518244
C8	H20	1.089229
C9	H21	1.092382
C9	H22	1.091856
C9	C10	1.522674
C10	H25	1.089681
C10	H23	1.090660
C10	H24	1.091167
C11	C13	1.389976
C11	C14	1.385723
C12	C15	1.509731
C12	H26	1.093018
C12	H27	1.090307
C13	C16	1.384921
C14	C17	1.384842
C14	H28	1.081428
C15	H29	1.089520
C15	H30	1.090307
C15	H31	1.089401
C16	C18	1.385819
C16	H32	1.080880
C17	C18	1.386533
C17	H33	1.080884

Total SCF energy

	Value	Units
Total Energy	-4428.04707431	Eh
Nuclear Repulsion	2241.60626536	Eh
Electronic Energy	-6669.65333967	Eh
One Electron Energy	-10594.76209032	Eh
Two Electron Energy	3925.10875065	Eh
Potential Energy	-8847.50805909	Eh
Kinetic Energy	4419.46098478	Eh
Virial Ratio	2.00194279
Dispersion correction	-0.017263353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.99321	84.22123	-0.77198
y	-11.92241	11.91685	-0.00556
z	-2.92008	3.69057	0.77049
μ [Debye]			2.77235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04707431	Eh
Final Single Point Energy	-4428.06433766
Nuclear Repulsion	2241.60626536	Eh
Dispersion correction	-0.017263353	Eh

Report data

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