Profenofos_CONF115_gas

Title:	Profenofos_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395751
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_CONF115_gas
Br	4.790608	-0.496794	0.286435
Cl	0.057479	1.819429	1.882969
S	-2.089875	-0.976847	0.973571
P	-2.116173	-0.075712	-0.902654
O	-0.928852	1.030130	-0.736568
O	-3.369670	0.887451	-1.001111
O	-1.996717	-1.002900	-2.035608
C	-2.737728	-2.625530	0.518914
C	-4.228505	-2.652161	0.232966
C	-4.712752	-4.068767	-0.044021
C	0.361483	0.648816	-0.522626
C	-3.747694	1.808028	0.032163
C	0.966066	0.986920	0.682242
C	1.085388	-0.038547	-1.483745
C	-5.063789	1.388470	0.641325
C	2.288511	0.656455	0.925998
C	2.406740	-0.380169	-1.249488
C	2.998805	-0.031138	-0.045264
H	-2.496261	-3.248710	1.382104
H	-2.161020	-2.996901	-0.327217
H	-4.769803	-2.229091	1.082277
H	-4.446995	-2.016766	-0.627590
H	-4.204185	-4.499204	-0.907507
H	-4.536086	-4.726517	0.808311
H	-5.781905	-4.081419	-0.253352
H	-2.974774	1.880837	0.801584
H	-3.824174	2.786964	-0.441538
H	0.611313	-0.304251	-2.418738
H	-5.842198	1.302427	-0.115883
H	-4.969176	0.432096	1.154482
H	-5.384057	2.132433	1.371067
H	2.744188	0.928942	1.867370
H	2.962386	-0.917235	-2.005137

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	1.880802
Cl2	C13	1.720566
S3	P4	2.081575
S3	C8	1.828820
P4	O7	1.468854
P4	O5	1.631013
P4	O6	1.583866
O5	C11	1.362401
O6	C12	1.434580
C8	H19	1.091676
C8	C9	1.518187
C8	H20	1.089241
C9	H21	1.092392
C9	H22	1.091797
C9	C10	1.522495
C10	H25	1.089526
C10	H23	1.090653
C10	H24	1.091016
C11	C14	1.385733
C11	C13	1.389799
C12	C15	1.509706
C12	H26	1.093030
C12	H27	1.090210
C13	C16	1.384733
C14	C17	1.384757
C14	H28	1.081461
C15	H30	1.089465
C15	H31	1.090218
C15	H29	1.089352
C16	H32	1.080774
C16	C18	1.385876
C17	H33	1.080827
C17	C18	1.386549

Total SCF energy

	Value	Units
Total Energy	-4428.04710337	Eh
Nuclear Repulsion	2242.20612890	Eh
Electronic Energy	-6670.25323227	Eh
One Electron Energy	-10595.95434000	Eh
Two Electron Energy	3925.70110774	Eh
Potential Energy	-8847.51160425	Eh
Kinetic Energy	4419.46450088	Eh
Virial Ratio	2.00194200
Dispersion correction	-0.017287728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.85811	84.08833	-0.76978
y	-11.89095	11.88364	-0.00731
z	-3.38613	4.15537	0.76924
μ [Debye]			2.76617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04710337	Eh
Final Single Point Energy	-4428.0643911
Nuclear Repulsion	2242.2061289	Eh
Dispersion correction	-0.017287728	Eh

Report data

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