Profenofos_CONF366_gas

Title:	Profenofos_CONF366_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395698
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_CONF366_gas
Br	3.865888	-1.835279	0.220679
Cl	-0.165025	1.511013	1.914582
S	-2.898295	-0.727874	0.797934
P	-2.682713	0.337397	-0.978982
O	-1.268114	1.129988	-0.760524
O	-3.678416	1.565337	-0.926223
O	-2.774875	-0.472203	-2.201616
C	-3.208716	-2.413654	0.145440
C	-1.959414	-3.146140	-0.310768
C	-0.896291	-3.297275	0.764023
C	-0.117254	0.433472	-0.553839
C	-3.794090	2.446444	0.202434
C	0.523925	0.538101	0.675715
C	0.439280	-0.356993	-1.547567
C	-5.166782	2.318940	0.817303
C	1.712858	-0.133011	0.912331
C	1.624648	-1.036292	-1.321757
C	2.254316	-0.919012	-0.092638
H	-3.946660	-2.349248	-0.651515
H	-3.675629	-2.926114	0.988881
H	-2.282081	-4.134269	-0.653063
H	-1.548013	-2.644406	-1.187162
H	-0.514109	-2.328867	1.087110
H	-1.286602	-3.812195	1.643857
H	-0.049795	-3.874091	0.392818
H	-3.018468	2.243950	0.945885
H	-3.619500	3.454754	-0.173966
H	-0.058479	-0.434903	-2.504563
H	-5.326513	1.317980	1.216191
H	-5.266603	3.029691	1.638020
H	-5.948460	2.533231	0.089625
H	2.196845	-0.040701	1.874467
H	2.048879	-1.648042	-2.105300

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	1.880127
Cl2	C13	1.719303
S3	C8	1.834111
S3	P4	2.082957
P4	O7	1.469279
P4	O6	1.581785
P4	O5	1.636159
O5	C11	1.361004
O6	C12	1.436522
C8	C9	1.518360
C8	H20	1.091795
C8	H19	1.088047
C9	H22	1.090438
C9	H21	1.094385
C9	C10	1.519292
C10	H25	1.089525
C10	H23	1.090074
C10	H24	1.091601
C11	C13	1.390633
C11	C14	1.386384
C12	C15	1.509505
C12	H26	1.093304
C12	H27	1.090343
C13	C16	1.385619
C14	H28	1.081515
C14	C17	1.384751
C15	H29	1.089287
C15	H30	1.090279
C15	H31	1.089246
C16	H32	1.080958
C16	C18	1.385979
C17	C18	1.385991
C17	H33	1.080810

Total SCF energy

	Value	Units
Total Energy	-4428.04570242	Eh
Nuclear Repulsion	2314.18866408	Eh
Electronic Energy	-6742.23436650	Eh
One Electron Energy	-10739.82569462	Eh
Two Electron Energy	3997.59132812	Eh
Potential Energy	-8847.50962329	Eh
Kinetic Energy	4419.46392087	Eh
Virial Ratio	2.00194182
Dispersion correction	-0.019967262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.69668	62.39746	-0.29922
y	4.89314	-4.93108	-0.03794
z	-1.50421	2.29023	0.78602
μ [Debye]			2.13994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04570242	Eh
Final Single Point Energy	-4428.06566968
Nuclear Repulsion	2314.18866408	Eh
Dispersion correction	-0.019967262	Eh

Report data

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