Profenofos_CONF137_gas

Title:	Profenofos_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395746
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_CONF137_gas
Br	4.231076	-1.050822	0.432134
Cl	-0.187145	1.700424	2.234927
S	-2.501868	-0.676420	0.631258
P	-2.381650	0.697511	-0.929035
O	-1.073158	1.597679	-0.532544
O	-3.521664	1.774774	-0.707194
O	-2.356704	0.106631	-2.273844
C	-2.525485	-2.254391	-0.303339
C	-1.161262	-2.716834	-0.782165
C	-0.139095	-2.903456	0.326318
C	0.131205	0.994715	-0.341058
C	-3.750291	2.454402	0.533493
C	0.679137	0.980945	0.936912
C	0.821592	0.404282	-1.387681
C	-5.058101	3.200318	0.425145
C	1.907686	0.385617	1.172241
C	2.047294	-0.200500	-1.163968
C	2.579924	-0.208873	0.115714
H	-3.226891	-2.158432	-1.129326
H	-2.948282	-2.962002	0.412304
H	-1.316053	-3.665669	-1.304911
H	-0.788063	-2.018997	-1.532033
H	0.070958	-1.964848	0.838411
H	-0.484476	-3.620409	1.073208
H	0.804129	-3.273575	-0.074050
H	-3.791426	1.730507	1.353127
H	-2.922959	3.138549	0.731398
H	0.393766	0.419496	-2.381211
H	-5.033643	3.927207	-0.385367
H	-5.889547	2.518949	0.252079
H	-5.249406	3.737393	1.353921
H	2.316830	0.380243	2.172830
H	2.574839	-0.661981	-1.986810

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	1.880240
Cl2	C13	1.718411
S3	C8	1.834127
S3	P4	2.082463
P4	O5	1.636966
P4	O7	1.469106
P4	O6	1.584090
O5	C11	1.360413
O6	C12	1.432993
C8	C9	1.517970
C8	H20	1.091611
C8	H19	1.087857
C9	H21	1.094309
C9	C10	1.519338
C9	H22	1.090209
C10	H23	1.089654
C10	H24	1.091400
C10	H25	1.089474
C11	C13	1.390549
C11	C14	1.385881
C12	H26	1.094311
C12	C15	1.509469
C12	H27	1.091651
C13	C16	1.385326
C14	C17	1.384974
C14	H28	1.081836
C15	H31	1.089804
C15	H29	1.088988
C15	H30	1.088815
C16	H32	1.081021
C16	C18	1.386208
C17	H33	1.080897
C17	C18	1.386128

Total SCF energy

	Value	Units
Total Energy	-4428.04621286	Eh
Nuclear Repulsion	2315.94921027	Eh
Electronic Energy	-6743.99542313	Eh
One Electron Energy	-10743.34099190	Eh
Two Electron Energy	3999.34556877	Eh
Potential Energy	-8847.51271993	Eh
Kinetic Energy	4419.46650708	Eh
Virial Ratio	2.00194134
Dispersion correction	-0.020053034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.76093	60.49658	-0.26435
y	2.52589	-2.67183	-0.14594
z	-7.11511	7.84882	0.73371
μ [Debye]			2.01672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04621286	Eh
Final Single Point Energy	-4428.06626589
Nuclear Repulsion	2315.94921027	Eh
Dispersion correction	-0.020053034	Eh

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