Profenofos_CONF717_gas

Title:	Profenofos_CONF717_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395617
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_CONF717_gas
Br	4.554313	1.072046	-0.370536
Cl	-0.197638	1.379684	2.395344
S	-3.942542	-1.197371	0.414374
P	-2.280825	-0.343320	-0.451516
O	-1.094911	-0.750138	0.598269
O	-2.491911	1.206496	-0.157962
O	-1.996874	-0.729104	-1.846668
C	-3.878006	-2.833326	-0.407228
C	-2.821681	-3.770460	0.151907
C	-2.874557	-5.131636	-0.528049
C	0.181098	-0.331916	0.351324
C	-2.389971	2.196043	-1.196626
C	0.739073	0.661728	1.148133
C	0.936520	-0.896013	-0.665471
C	-0.955087	2.602664	-1.439748
C	2.045438	1.079412	0.942260
C	2.239640	-0.483565	-0.884242
C	2.784276	0.504950	-0.079304
H	-3.751041	-2.673618	-1.477576
H	-4.878467	-3.242110	-0.254149
H	-1.830675	-3.335247	0.015736
H	-2.963756	-3.877115	1.228818
H	-3.846059	-5.610026	-0.394681
H	-2.691483	-5.047443	-1.600009
H	-2.120052	-5.801890	-0.117652
H	-2.850434	1.827468	-2.114879
H	-2.979102	3.039584	-0.839568
H	0.499508	-1.664098	-1.287604
H	-0.480323	2.947682	-0.521874
H	-0.368743	1.779836	-1.848642
H	-0.925235	3.419969	-2.161222
H	2.465350	1.849652	1.573716
H	2.818113	-0.930801	-1.680068

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	1.881341
Cl2	C13	1.717097
S3	P4	2.059241
S3	C8	1.831814
P4	O6	1.591434
P4	O7	1.475095
P4	O5	1.635219
O5	C11	1.365317
O6	C12	1.438200
C8	H19	1.089620
C8	H20	1.091540
C8	C9	1.518774
C9	H21	1.090892
C9	H22	1.091466
C9	C10	1.522477
C10	H24	1.090735
C10	H23	1.091082
C10	H25	1.089470
C11	C13	1.390528
C11	C14	1.386629
C12	H27	1.089095
C12	H26	1.091358
C12	C15	1.511073
C13	C16	1.386879
C14	C17	1.384231
C14	H28	1.080733
C15	H29	1.089464
C15	H31	1.090598
C15	H30	1.089972
C16	H32	1.080894
C16	C18	1.385453
C17	C18	1.386260
C17	H33	1.080736

Total SCF energy

	Value	Units
Total Energy	-4428.04489085	Eh
Nuclear Repulsion	2256.75582131	Eh
Electronic Energy	-6684.80071215	Eh
One Electron Energy	-10625.25850387	Eh
Two Electron Energy	3940.45779172	Eh
Potential Energy	-8847.51317180	Eh
Kinetic Energy	4419.46828096	Eh
Virial Ratio	2.00194064
Dispersion correction	-0.018355108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.36609	62.06234	-0.30375
y	-27.62540	27.43195	-0.19345
z	-10.09993	9.83279	-0.26714
μ [Debye]			1.13971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04489085	Eh
Final Single Point Energy	-4428.06324595
Nuclear Repulsion	2256.75582131	Eh
Dispersion correction	-0.018355108	Eh

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