Profenofos_CONF493_gas

Title:	Profenofos_CONF493_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395673
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_CONF493_gas
Br	4.832533	0.363253	-0.520101
Cl	0.350769	0.105533	2.668802
S	-1.868050	-1.744869	0.514445
P	-2.203256	0.075327	-0.398680
O	-1.081187	1.017300	0.313349
O	-3.518011	0.648970	0.291303
O	-2.186803	0.077639	-1.873341
C	-2.568250	-2.846205	-0.771628
C	-4.079588	-2.780899	-0.917831
C	-4.843690	-3.066082	0.364174
C	0.250235	0.838343	0.082718
C	-4.315091	1.655440	-0.354561
C	1.058915	0.433474	1.138795
C	0.816064	1.088291	-1.157250
C	-3.685652	3.028703	-0.288863
C	2.426367	0.294910	0.965730
C	2.181124	0.948227	-1.343087
C	2.977164	0.552923	-0.279308
H	-2.254046	-3.840999	-0.449755
H	-2.067534	-2.629295	-1.713508
H	-4.365414	-1.808178	-1.323453
H	-4.355038	-3.511837	-1.683852
H	-4.571339	-4.036800	0.781744
H	-4.643464	-2.310276	1.122876
H	-5.917641	-3.076706	0.180279
H	-4.508000	1.365214	-1.389302
H	-5.263872	1.641217	0.180151
H	0.184656	1.396767	-1.978842
H	-4.386630	3.766093	-0.680948
H	-3.442597	3.305603	0.736011
H	-2.777112	3.089396	-0.887135
H	3.041126	-0.017780	1.797793
H	2.612432	1.147324	-2.313850

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	1.880519
Cl2	C13	1.717538
S3	P4	2.063801
S3	C8	1.832268
P4	O7	1.474755
P4	O5	1.628907
P4	O6	1.591767
O5	C11	1.363048
O6	C12	1.437170
C8	H19	1.091761
C8	C9	1.519797
C8	H20	1.088533
C9	H21	1.091976
C9	H22	1.094044
C9	C10	1.519447
C10	H25	1.089633
C10	H24	1.089478
C10	H23	1.091253
C11	C13	1.390389
C11	C14	1.385697
C12	C15	1.512072
C12	H27	1.089176
C12	H26	1.091849
C13	C16	1.385307
C14	C17	1.384753
C14	H28	1.081132
C15	H30	1.089090
C15	H29	1.090342
C15	H31	1.089522
C16	H32	1.080756
C16	C18	1.385665
C17	H33	1.080762
C17	C18	1.386207

Total SCF energy

	Value	Units
Total Energy	-4428.04623635	Eh
Nuclear Repulsion	2243.60090352	Eh
Electronic Energy	-6671.64713987	Eh
One Electron Energy	-10599.14658431	Eh
Two Electron Energy	3927.49944444	Eh
Potential Energy	-8847.51928698	Eh
Kinetic Energy	4419.47305062	Eh
Virial Ratio	2.00193987
Dispersion correction	-0.016960078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.50123	82.56735	-0.93388
y	-8.70684	8.69179	-0.01505
z	-5.57041	5.35289	-0.21751
μ [Debye]			2.43756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04623635	Eh
Final Single Point Energy	-4428.06319643
Nuclear Repulsion	2243.60090352	Eh
Dispersion correction	-0.016960078	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License