Profenofos_CONF163_gas

Title:	Profenofos_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395740
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_CONF163_gas
Br	4.930358	0.241255	-0.119266
Cl	0.055667	1.135353	2.269040
S	-2.103978	-1.387626	0.733382
P	-2.074709	-0.128794	-0.917921
O	-1.018055	1.017550	-0.440151
O	-3.410529	0.724825	-0.974683
O	-1.774834	-0.820512	-2.179406
C	-2.636922	-2.934367	-0.089284
C	-4.071164	-2.932401	-0.591261
C	-5.111421	-2.667251	0.484417
C	0.323815	0.786430	-0.389267
C	-3.770624	1.863259	-0.185342
C	0.967916	0.849493	0.840594
C	1.061446	0.540089	-1.536725
C	-3.923202	1.573372	1.291098
C	2.341595	0.690859	0.925787
C	2.433763	0.374216	-1.462848
C	3.065331	0.452907	-0.231080
H	-2.498578	-3.693470	0.683177
H	-1.935164	-3.145397	-0.893779
H	-4.173908	-2.213597	-1.406641
H	-4.248955	-3.914114	-1.040547
H	-4.994038	-1.673567	0.915947
H	-6.118549	-2.733102	0.073959
H	-5.037366	-3.391366	1.297685
H	-3.046362	2.663538	-0.348287
H	-4.721410	2.190953	-0.604579
H	0.559441	0.484839	-2.492489
H	-4.332761	2.458049	1.779961
H	-4.607238	0.744486	1.469033
H	-2.973060	1.344821	1.771397
H	2.826948	0.748566	1.889669
H	2.998760	0.185975	-2.364840

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	1.880326
Cl2	C13	1.718829
S3	P4	2.076612
S3	C8	1.831179
P4	O7	1.469606
P4	O5	1.630609
P4	O6	1.586286
O5	C11	1.362579
O6	C12	1.431349
C8	H19	1.091821
C8	C9	1.519551
C8	H20	1.088214
C9	H21	1.091824
C9	H22	1.094179
C9	C10	1.519711
C10	H24	1.089550
C10	H25	1.091436
C10	H23	1.089681
C11	C13	1.389749
C11	C14	1.386161
C12	C15	1.512346
C12	H26	1.091583
C12	H27	1.089558
C13	C16	1.385430
C14	H28	1.080993
C14	C17	1.384278
C15	H29	1.090587
C15	H31	1.088895
C15	H30	1.089320
C16	H32	1.080725
C16	C18	1.385192
C17	H33	1.080854
C17	C18	1.386479

Total SCF energy

	Value	Units
Total Energy	-4428.04395810	Eh
Nuclear Repulsion	2256.25651862	Eh
Electronic Energy	-6684.30047672	Eh
One Electron Energy	-10624.21108689	Eh
Two Electron Energy	3939.91061017	Eh
Potential Energy	-8847.50422956	Eh
Kinetic Energy	4419.46027146	Eh
Virial Ratio	2.00194225
Dispersion correction	-0.017936657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.78842	83.01044	-0.77799
y	-12.91629	13.07271	0.15642
z	-0.49331	1.05137	0.55806
μ [Debye]			2.46589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0439581	Eh
Final Single Point Energy	-4428.06189476
Nuclear Repulsion	2256.25651862	Eh
Dispersion correction	-0.017936657	Eh

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