Prothiofos_CONF99_gas

Title:	Prothiofos_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394283
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_CONF99_gas
Cl	-0.458219	1.472013	-2.212037
Cl	-4.851431	-1.063000	-0.448346
S	1.862896	-0.780087	-0.834180
S	1.761673	-0.504910	2.580056
P	1.734990	0.394809	0.893702
O	0.403371	1.300173	0.566815
O	2.840276	1.529439	0.770918
C	2.230965	-2.456605	-0.199181
C	1.109019	-3.437804	-0.499698
C	-0.205525	-3.108762	0.187836
C	-0.815702	0.734373	0.352639
C	3.045546	2.335531	-0.400334
C	-1.348521	0.748576	-0.931575
C	-1.547453	0.180549	1.391132
C	2.451810	3.713892	-0.228656
C	-2.594340	0.198967	-1.183828
C	-2.793418	-0.372210	1.150809
C	-3.303972	-0.366792	-0.136979
H	2.415491	-2.383194	0.873267
H	3.159972	-2.760548	-0.680698
H	0.959786	-3.512957	-1.579542
H	1.460724	-4.422042	-0.175596
H	-0.072081	-2.983922	1.262833
H	-0.638539	-2.187072	-0.199468
H	-0.934145	-3.903138	0.028479
H	4.126576	2.390251	-0.527443
H	2.640759	1.845498	-1.289817
H	-1.132829	0.181569	2.389530
H	2.721168	4.329774	-1.087211
H	1.366184	3.681049	-0.167717
H	2.837383	4.200977	0.666070
H	-3.000589	0.211278	-2.184980
H	-3.359973	-0.807296	1.961479

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	1.719181
Cl2	C18	1.725191
S3	C8	1.830140
S3	P5	2.093398
S4	P5	1.911543
P5	O7	1.588747
P5	O6	1.643091
O6	C11	1.360933
O7	C12	1.436576
C8	H20	1.089630
C8	C9	1.520469
C8	H19	1.090680
C9	H21	1.092695
C9	H22	1.094287
C9	C10	1.519539
C10	H23	1.090418
C10	H25	1.089640
C10	H24	1.089504
C11	C14	1.385875
C11	C13	1.390433
C12	C15	1.510588
C12	H26	1.089852
C12	H27	1.093236
C13	C16	1.384835
C14	H28	1.081070
C14	C17	1.384098
C15	H31	1.089244
C15	H30	1.087831
C15	H29	1.090404
C16	H32	1.080507
C16	C18	1.385480
C17	H33	1.080495
C17	C18	1.385313

Total SCF energy

	Value	Units
Total Energy	-2636.99003673	Eh
Nuclear Repulsion	2194.97752085	Eh
Electronic Energy	-4831.96755758	Eh
One Electron Energy	-8001.42887120	Eh
Two Electron Energy	3169.46131362	Eh
Potential Energy	-5268.04433462	Eh
Kinetic Energy	2631.05429789	Eh
Virial Ratio	2.00225603
Dispersion correction	-0.020440438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.26485	-17.04822	0.21663
y	-6.64450	6.55877	-0.08572
z	1.95210	-2.71936	-0.76726
μ [Debye]			2.03814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99003673	Eh
Final Single Point Energy	-2637.01047717
Nuclear Repulsion	2194.97752085	Eh
Dispersion correction	-0.020440438	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License