Profenofos_CONF873_gas

Title:	Profenofos_CONF873_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395562
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_CONF873_gas
Br	4.314206	-1.086746	-0.636865
Cl	0.393015	0.896965	2.679068
S	-2.436728	-0.778472	1.133861
P	-2.380322	0.820183	-0.173620
O	-0.995437	1.596562	0.218490
O	-3.429683	1.845368	0.434849
O	-2.503117	0.496153	-1.608632
C	-2.932092	-2.147301	0.013623
C	-1.829844	-3.180781	-0.158167
C	-0.571632	-2.645626	-0.820383
C	0.206347	0.993303	-0.004034
C	-3.849641	2.994637	-0.322438
C	0.975371	0.609876	1.089848
C	0.681846	0.768023	-1.286339
C	-5.106821	2.695095	-1.104646
C	2.205177	-0.002229	0.906822
C	1.908659	0.156710	-1.481470
C	2.658893	-0.231320	-0.382380
H	-3.224988	-1.723243	-0.945533
H	-3.816821	-2.592780	0.467716
H	-1.584222	-3.624787	0.809524
H	-2.251377	-3.989500	-0.763046
H	-0.799519	-2.148129	-1.763713
H	-0.060371	-1.926202	-0.181995
H	0.130374	-3.453104	-1.026416
H	-4.020131	3.778979	0.414288
H	-3.052037	3.337988	-0.985861
H	0.082048	1.064082	-2.135495
H	-5.906546	2.355545	-0.447171
H	-5.449151	3.598844	-1.609615
H	-4.927614	1.932330	-1.860745
H	2.786936	-0.299277	1.767942
H	2.265471	-0.020412	-2.486129

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	1.880579
Cl2	C13	1.716735
S3	C8	1.836848
S3	P4	2.066007
P4	O6	1.588206
P4	O7	1.476257
P4	O5	1.635366
O5	C11	1.362983
O6	C12	1.438981
C8	C9	1.520705
C8	H20	1.089678
C8	H19	1.088850
C9	H21	1.092656
C9	H22	1.094347
C9	C10	1.519216
C10	H25	1.089625
C10	H23	1.090554
C10	H24	1.089265
C11	C13	1.391040
C11	C14	1.386058
C12	H27	1.092791
C12	H26	1.089506
C12	C15	1.510654
C13	C16	1.385855
C14	C17	1.384503
C14	H28	1.080960
C15	H31	1.088858
C15	H30	1.090388
C15	H29	1.089554
C16	C18	1.385779
C16	H32	1.080837
C17	H33	1.080753
C17	C18	1.386152

Total SCF energy

	Value	Units
Total Energy	-4428.04486761	Eh
Nuclear Repulsion	2289.55668048	Eh
Electronic Energy	-6717.60154809	Eh
One Electron Energy	-10691.05580604	Eh
Two Electron Energy	3973.45425795	Eh
Potential Energy	-8847.51037967	Eh
Kinetic Energy	4419.46551206	Eh
Virial Ratio	2.00194127
Dispersion correction	-0.018847095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.45998	65.84820	-0.61178
y	4.72113	-4.71381	0.00731
z	-7.69970	7.42925	-0.27045
μ [Debye]			1.70030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04486761	Eh
Final Single Point Energy	-4428.0637147
Nuclear Repulsion	2289.55668048	Eh
Dispersion correction	-0.018847095	Eh

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