Prothiofos_CONF167_gas

Title:	Prothiofos_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394436
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF167_gas
Cl	-0.990053	2.907906	-0.558774
Cl	-5.545704	0.312965	0.603205
S	1.541540	-2.209176	-0.707206
S	0.982124	-0.028300	1.866976
P	1.293450	-0.273230	-0.006794
O	0.087620	0.231580	-0.991717
O	2.528061	0.497788	-0.658591
C	2.421986	-2.964464	0.706303
C	3.839543	-2.461003	0.919278
C	4.739936	-2.586825	-0.298178
C	-1.216195	0.224267	-0.593159
C	2.845445	1.844200	-0.255273
C	-1.858530	1.435698	-0.368763
C	-1.919899	-0.958540	-0.433962
C	4.025146	1.846581	0.686829
C	-3.194921	1.469169	-0.006405
C	-3.253118	-0.938827	-0.064778
C	-3.882116	0.276942	0.147176
H	2.417331	-4.029773	0.466515
H	1.809897	-2.819343	1.596614
H	3.807085	-1.424826	1.261699
H	4.256477	-3.034728	1.752028
H	4.385303	-1.966259	-1.120248
H	5.755468	-2.272067	-0.059628
H	4.789331	-3.616935	-0.655045
H	3.069626	2.380853	-1.176821
H	1.980181	2.324259	0.206974
H	-1.418559	-1.901735	-0.606653
H	4.895238	1.372137	0.233898
H	4.293181	2.873678	0.935565
H	3.784869	1.329274	1.614787
H	-3.687072	2.416110	0.161819
H	-3.797073	-1.864304	0.058176

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.719812
Cl2	C18	1.725336
S3	P5	2.073647
S3	C8	1.828566
S4	P5	1.915184
P5	O6	1.636744
P5	O7	1.594858
O6	C11	1.363391
O7	C12	1.440911
C8	H19	1.091972
C8	C9	1.519309
C8	H20	1.090122
C9	H21	1.091773
C9	H22	1.093831
C9	C10	1.519453
C10	H25	1.091293
C10	H23	1.089342
C10	H24	1.089626
C11	C13	1.389429
C11	C14	1.385487
C12	H27	1.092159
C12	H26	1.089727
C12	C15	1.509721
C13	C16	1.385050
C14	H28	1.082026
C14	C17	1.383531
C15	H29	1.089635
C15	H30	1.090248
C15	H31	1.089241
C16	C18	1.384640
C16	H32	1.080375
C17	H33	1.080515
C17	C18	1.385156

Total SCF energy

	Value	Units
Total Energy	-2636.99289255	Eh
Nuclear Repulsion	2133.35736679	Eh
Electronic Energy	-4770.35025934	Eh
One Electron Energy	-7878.37098049	Eh
Two Electron Energy	3108.02072115	Eh
Potential Energy	-5268.05291906	Eh
Kinetic Energy	2631.06002651	Eh
Virial Ratio	2.00225493
Dispersion correction	-0.018630790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.72728	-40.79318	0.93410
y	-13.65172	13.22117	-0.43056
z	3.59871	-3.69672	-0.09801
μ [Debye]			2.62622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99289255	Eh
Final Single Point Energy	-2637.01152334
Nuclear Repulsion	2133.35736679	Eh
Dispersion correction	-0.018630790	Eh

Report data

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