Profenofos_CONF363_gas

Title:	Profenofos_CONF363_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395700
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_CONF363_gas
Br	4.254864	-0.895161	-0.443186
Cl	-0.076281	0.409711	2.687851
S	-2.789376	-1.058963	0.580906
P	-2.543309	0.715978	-0.453154
O	-1.241924	1.447051	0.222367
O	-3.691237	1.622843	0.160127
O	-2.460158	0.598746	-1.921061
C	-2.412298	-2.268014	-0.745200
C	-0.931574	-2.541478	-0.939845
C	-0.235678	-3.102085	0.289852
C	0.000743	0.920228	0.044705
C	-4.202417	2.758666	-0.558693
C	0.674476	0.398165	1.144130
C	0.616946	0.911326	-1.198482
C	-3.196424	3.879115	-0.701381
C	1.947402	-0.132905	1.005244
C	1.885437	0.377210	-1.350400
C	2.539411	-0.148354	-0.246805
H	-2.882291	-1.927020	-1.665421
H	-2.934391	-3.170325	-0.421065
H	-0.843938	-3.252126	-1.767121
H	-0.432429	-1.631495	-1.275687
H	-0.302009	-2.416928	1.134996
H	-0.675974	-4.052479	0.596800
H	0.821432	-3.275466	0.090517
H	-4.562514	2.435605	-1.537215
H	-5.061750	3.085186	0.024206
H	0.095170	1.317739	-2.053485
H	-2.371688	3.606533	-1.358796
H	-3.689724	4.746738	-1.140320
H	-2.787785	4.175483	0.263363
H	2.453577	-0.536755	1.870634
H	2.350416	0.369028	-2.326087

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	1.881240
Cl2	C13	1.716637
S3	P4	2.068875
S3	C8	1.833726
P4	O6	1.586271
P4	O5	1.638414
P4	O7	1.474927
O5	C11	1.361370
O6	C12	1.438089
C8	C9	1.518293
C8	H19	1.088107
C8	H20	1.091700
C9	H21	1.094114
C9	C10	1.520101
C9	H22	1.090873
C10	H23	1.090004
C10	H24	1.091479
C10	H25	1.089622
C11	C14	1.387552
C11	C13	1.391115
C12	C15	1.512543
C12	H27	1.088503
C12	H26	1.091578
C13	C16	1.386241
C14	C17	1.384712
C14	H28	1.080950
C15	H31	1.088830
C15	H30	1.090313
C15	H29	1.089351
C16	H32	1.080837
C16	C18	1.385042
C17	H33	1.080850
C17	C18	1.386298

Total SCF energy

	Value	Units
Total Energy	-4428.04491850	Eh
Nuclear Repulsion	2316.58750606	Eh
Electronic Energy	-6744.63242456	Eh
One Electron Energy	-10744.95936362	Eh
Two Electron Energy	4000.32693906	Eh
Potential Energy	-8847.51880675	Eh
Kinetic Energy	4419.47388825	Eh
Virial Ratio	2.00193938
Dispersion correction	-0.020232112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.62781	56.30539	-0.32242
y	6.69918	-6.54657	0.15261
z	-8.03952	7.74430	-0.29522
μ [Debye]			1.17692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0449185	Eh
Final Single Point Energy	-4428.06515061
Nuclear Repulsion	2316.58750606	Eh
Dispersion correction	-0.020232112	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License