Profenofos_CONF906_gas

Title:	Profenofos_CONF906_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395550
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_CONF906_gas
Br	3.819076	-1.629782	-0.514491
Cl	-0.074639	0.772116	2.550611
S	-3.009112	-0.914789	0.957308
P	-2.807535	0.654175	-0.371448
O	-1.374552	1.347109	0.011923
O	-3.785285	1.752212	0.224887
O	-2.937976	0.311524	-1.800803
C	-3.171715	-2.316399	-0.214518
C	-1.863237	-2.777474	-0.831678
C	-0.822673	-3.233390	0.177296
C	-0.212177	0.655539	-0.135045
C	-4.072636	2.954252	-0.513749
C	0.521252	0.331456	1.002448
C	0.268212	0.290574	-1.383335
C	-5.275805	2.772007	-1.409208
C	1.727177	-0.343078	0.895270
C	1.468439	-0.389998	-1.501699
C	2.189720	-0.702886	-0.360411
H	-3.899067	-2.046158	-0.977494
H	-3.613701	-3.104721	0.398428
H	-2.106458	-3.602295	-1.508558
H	-1.461005	-1.983470	-1.461414
H	-0.544247	-2.428662	0.857354
H	-1.189089	-4.066291	0.780101
H	0.085579	-3.564114	-0.325498
H	-4.256022	3.716760	0.242296
H	-3.201005	3.272272	-1.091300
H	-0.302688	0.542489	-2.266436
H	-6.147481	2.456636	-0.837074
H	-5.517114	3.719079	-1.892658
H	-5.083064	2.034630	-2.186587
H	2.282665	-0.586963	1.789899
H	1.831377	-0.669678	-2.480470

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	1.880872
Cl2	C13	1.716414
S3	P4	2.065883
S3	C8	1.834156
P4	O6	1.586599
P4	O7	1.475629
P4	O5	1.637245
O5	C11	1.360509
O6	C12	1.439810
C8	H20	1.092019
C8	H19	1.088211
C8	C9	1.518417
C9	H22	1.090321
C9	H21	1.094373
C9	C10	1.519428
C10	H23	1.089765
C10	H24	1.091494
C10	H25	1.089542
C11	C14	1.386435
C11	C13	1.391703
C12	H27	1.092906
C12	H26	1.089336
C12	C15	1.510853
C13	C16	1.385907
C14	C17	1.384822
C14	H28	1.081321
C15	H31	1.088665
C15	H30	1.090367
C15	H29	1.089319
C16	H32	1.080929
C16	C18	1.385692
C17	C18	1.385887
C17	H33	1.080712

Total SCF energy

	Value	Units
Total Energy	-4428.04570532	Eh
Nuclear Repulsion	2301.69934737	Eh
Electronic Energy	-6729.74505269	Eh
One Electron Energy	-10715.22501431	Eh
Two Electron Energy	3985.47996162	Eh
Potential Energy	-8847.51515776	Eh
Kinetic Energy	4419.46945244	Eh
Virial Ratio	2.00194056
Dispersion correction	-0.019639361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.89333	62.45841	-0.43492
y	8.33374	-8.27211	0.06163
z	-8.51730	8.23491	-0.28238
μ [Debye]			1.32734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04570532	Eh
Final Single Point Energy	-4428.06534468
Nuclear Repulsion	2301.69934737	Eh
Dispersion correction	-0.019639361	Eh

Report data

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