Profenofos_CONF711_gas

Title:	Profenofos_CONF711_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395620
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_CONF711_gas
Br	4.127782	-0.964543	-0.724102
Cl	-0.044539	2.618633	-0.839752
S	-3.340961	-1.564392	0.711964
P	-2.709219	0.282246	0.020384
O	-1.406714	0.684741	0.932742
O	-3.787374	1.233515	0.688044
O	-2.448661	0.344082	-1.427196
C	-3.207864	-2.546501	-0.830139
C	-1.807888	-3.053058	-1.126237
C	-1.277304	-4.026077	-0.086553
C	-0.162467	0.302597	0.536389
C	-3.671294	2.668936	0.659180
C	0.593747	1.118104	-0.298603
C	0.374729	-0.889225	0.993892
C	-4.108940	3.244123	-0.667839
C	1.873334	0.743941	-0.675275
C	1.651387	-1.276749	0.623414
C	2.391173	-0.456050	-0.213377
H	-3.597579	-1.946819	-1.649708
H	-3.898951	-3.376257	-0.668341
H	-1.842244	-3.545291	-2.102483
H	-1.132426	-2.203838	-1.244612
H	-1.252883	-3.578155	0.907509
H	-1.899520	-4.920555	-0.025678
H	-0.264280	-4.344789	-0.330522
H	-4.315208	3.015736	1.466463
H	-2.649771	2.969453	0.900414
H	-0.216184	-1.511974	1.651935
H	-5.125661	2.939192	-0.913177
H	-4.088934	4.333151	-0.613081
H	-3.450286	2.934450	-1.477413
H	2.448529	1.388502	-1.324877
H	2.057795	-2.209258	0.988684

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	1.880217
Cl2	C13	1.718092
S3	P4	2.070617
S3	C8	1.833122
P4	O6	1.585276
P4	O7	1.472142
P4	O5	1.640402
O5	C11	1.360618
O6	C12	1.440396
C8	C9	1.517961
C8	H20	1.091913
C8	H19	1.087745
C9	H22	1.091529
C9	C10	1.519614
C9	H21	1.093860
C10	H25	1.089640
C10	H23	1.090591
C10	H24	1.091306
C11	C14	1.385037
C11	C13	1.390727
C12	H27	1.091794
C12	H26	1.089312
C12	C15	1.511077
C13	C16	1.385360
C14	C17	1.384660
C14	H28	1.081672
C15	H30	1.090587
C15	H31	1.088638
C15	H29	1.089447
C16	H32	1.080875
C16	C18	1.386177
C17	H33	1.080816
C17	C18	1.386019

Total SCF energy

	Value	Units
Total Energy	-4428.04500891	Eh
Nuclear Repulsion	2284.32972287	Eh
Electronic Energy	-6712.37473178	Eh
One Electron Energy	-10680.42555556	Eh
Two Electron Energy	3968.05082378	Eh
Potential Energy	-8847.51734864	Eh
Kinetic Energy	4419.47233973	Eh
Virial Ratio	2.00193975
Dispersion correction	-0.018975647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.57638	62.24023	-0.33615
y	-3.82583	3.58821	-0.23762
z	4.19369	-3.79391	0.39978
μ [Debye]			1.45857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04500891	Eh
Final Single Point Energy	-4428.06398456
Nuclear Repulsion	2284.32972287	Eh
Dispersion correction	-0.018975647	Eh

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