Profenofos_CONF707_gas

Title:	Profenofos_CONF707_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395622
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_CONF707_gas
Br	4.563727	0.641623	1.311456
Cl	0.755177	-1.078757	-2.274181
S	-1.898977	-1.411082	0.341498
P	-2.306827	0.429042	-0.523085
O	-0.918547	1.015363	-1.115951
O	-2.474869	1.369118	0.759296
O	-3.362830	0.442181	-1.542531
C	-2.465844	-2.529135	-0.995225
C	-3.956989	-2.808173	-0.948106
C	-4.371049	-3.786925	-2.038727
C	0.295017	0.905554	-0.512824
C	-3.666414	1.291780	1.556259
C	1.205862	-0.032169	-0.987882
C	0.666219	1.752656	0.518846
C	-3.795147	2.570726	2.346974
C	2.478504	-0.117632	-0.446872
C	1.933951	1.675685	1.070079
C	2.832879	0.740177	0.582164
H	-1.886669	-3.441716	-0.844582
H	-2.164712	-2.114735	-1.956639
H	-4.220799	-3.207405	0.033774
H	-4.498598	-1.870160	-1.068423
H	-5.443116	-3.978477	-2.002396
H	-4.142659	-3.394465	-3.030461
H	-3.861868	-4.746499	-1.935231
H	-4.536710	1.150675	0.911033
H	-3.594391	0.425141	2.217700
H	-0.038455	2.487739	0.881298
H	-3.894668	3.433477	1.689662
H	-4.683976	2.522692	2.975804
H	-2.934150	2.726307	2.996409
H	3.174636	-0.849133	-0.832152
H	2.212652	2.346582	1.870265

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	1.718438
S3	C8	1.832542
S3	P4	2.073620
P4	O5	1.619439
P4	O7	1.467851
P4	O6	1.598900
O5	C11	1.359617
O6	C12	1.435587
C8	H20	1.089369
C8	H19	1.091302
C8	C9	1.517760
C9	H22	1.089810
C9	H21	1.092278
C9	C10	1.522779
C10	H24	1.090744
C10	H23	1.089651
C10	H25	1.091219
C11	C14	1.385538
C11	C13	1.390914
C12	H26	1.092539
C12	C15	1.509141
C12	H27	1.092591
C13	C16	1.385501
C14	C17	1.384531
C14	H28	1.080872
C15	H29	1.089175
C15	H31	1.089627
C15	H30	1.089840
C16	H32	1.080803
C16	C18	1.385761
C17	C18	1.386112
C17	H33	1.080775

Total SCF energy

	Value	Units
Total Energy	-4428.04634081	Eh
Nuclear Repulsion	2236.44515506	Eh
Electronic Energy	-6664.49149587	Eh
One Electron Energy	-10584.44326205	Eh
Two Electron Energy	3919.95176618	Eh
Potential Energy	-8847.50843536	Eh
Kinetic Energy	4419.46209455	Eh
Virial Ratio	2.00194237
Dispersion correction	-0.016754219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.40749	79.05276	-0.35473
y	-12.88800	12.66301	-0.22499
z	-6.85309	7.99662	1.14352
μ [Debye]			3.09651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04634081	Eh
Final Single Point Energy	-4428.06309503
Nuclear Repulsion	2236.44515506	Eh
Dispersion correction	-0.016754219	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License