Profenofos_CONF779_gas

Title:	Profenofos_CONF779_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395597
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_CONF779_gas
Br	3.847793	-1.592314	-0.409805
Cl	-0.139200	0.771886	2.565074
S	-2.925647	-1.032398	0.853420
P	-2.803988	0.595177	-0.419787
O	-1.394786	1.315383	-0.002053
O	-3.825683	1.638160	0.204020
O	-2.933544	0.299877	-1.859172
C	-3.102552	-2.393302	-0.362463
C	-1.815358	-2.797903	-1.060402
C	-0.705266	-3.242966	-0.123055
C	-0.217161	0.644150	-0.121195
C	-4.389791	2.695690	-0.588751
C	0.497222	0.335426	1.032187
C	0.294756	0.284941	-1.358306
C	-3.388795	3.780591	-0.916311
C	1.714387	-0.322528	0.952186
C	1.506599	-0.379036	-1.450091
C	2.206455	-0.680941	-0.292853
H	-3.873925	-2.120365	-1.079658
H	-3.491102	-3.215188	0.242476
H	-2.072203	-3.614658	-1.741985
H	-1.474555	-1.977553	-1.692545
H	-1.021094	-4.080747	0.501155
H	0.171196	-3.562825	-0.685558
H	-0.391614	-2.436158	0.538663
H	-4.824057	2.278561	-1.499415
H	-5.202166	3.090411	0.019578
H	-0.260329	0.529853	-2.253560
H	-2.611139	3.426762	-1.592354
H	-3.902098	4.605696	-1.410821
H	-2.914090	4.168716	-0.016230
H	2.254737	-0.557025	1.858523
H	1.894589	-0.655439	-2.420155

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	1.881029
Cl2	C13	1.716180
S3	P4	2.069990
S3	C8	1.833501
P4	O6	1.587706
P4	O7	1.475065
P4	O5	1.636780
O5	C11	1.360716
O6	C12	1.437036
C8	H20	1.091979
C8	H19	1.088062
C8	C9	1.519108
C9	H22	1.090287
C9	H21	1.094355
C9	C10	1.519541
C10	H25	1.089581
C10	H23	1.091450
C10	H24	1.089452
C11	C14	1.386194
C11	C13	1.391382
C12	C15	1.512051
C12	H27	1.088955
C12	H26	1.091738
C13	C16	1.385927
C14	C17	1.384866
C14	H28	1.081472
C15	H31	1.089097
C15	H30	1.090329
C15	H29	1.089485
C16	H32	1.080932
C16	C18	1.385898
C17	C18	1.385693
C17	H33	1.080722

Total SCF energy

	Value	Units
Total Energy	-4428.04519761	Eh
Nuclear Repulsion	2312.58900929	Eh
Electronic Energy	-6740.63420689	Eh
One Electron Energy	-10737.00860846	Eh
Two Electron Energy	3996.37440156	Eh
Potential Energy	-8847.51454271	Eh
Kinetic Energy	4419.46934511	Eh
Virial Ratio	2.00194047
Dispersion correction	-0.019983645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.21293	57.78225	-0.43068
y	10.05872	-9.99499	0.06373
z	-9.73403	9.43868	-0.29534
μ [Debye]			1.33723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04519761	Eh
Final Single Point Energy	-4428.06518125
Nuclear Repulsion	2312.58900929	Eh
Dispersion correction	-0.019983645	Eh

Report data

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