Prothiofos_CONF273_gas

Title:	Prothiofos_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394402
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_CONF273_gas
Cl	-0.854394	1.394098	-2.470603
Cl	-5.371639	1.977451	0.371660
S	2.400774	-1.422173	-1.078112
S	0.930311	-1.480101	2.005160
P	0.993095	-0.688823	0.256215
O	-0.344132	-0.839092	-0.659452
O	1.164489	0.899732	0.203739
C	3.018266	-2.919787	-0.223279
C	4.201421	-2.659291	0.691261
C	5.421127	-2.098177	-0.020786
C	-1.493961	-0.161988	-0.368107
C	1.891062	1.632838	1.196050
C	-1.868623	0.907841	-1.173574
C	-2.316196	-0.557551	0.673992
C	3.388647	1.475110	1.056257
C	-3.065129	1.568410	-0.948716
C	-3.510357	0.101846	0.911940
C	-3.877596	1.158896	0.095771
H	3.290540	-3.594448	-1.037262
H	2.189976	-3.374096	0.318559
H	3.886281	-1.999105	1.501306
H	4.457924	-3.612069	1.163979
H	5.209769	-1.130450	-0.476774
H	6.248289	-1.959985	0.674940
H	5.765530	-2.767999	-0.810582
H	1.593970	2.669957	1.046065
H	1.559179	1.325728	2.190557
H	-2.020213	-1.391663	1.295097
H	3.888528	2.146028	1.755460
H	3.712067	0.460295	1.286764
H	3.725504	1.721793	0.050269
H	-3.354835	2.393311	-1.583622
H	-4.150571	-0.210417	1.724388

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	1.716797
Cl2	C18	1.725779
S3	C8	1.831634
S3	P5	2.073594
S4	P5	1.920643
P5	O7	1.598636
P5	O6	1.627637
O6	C11	1.365818
O7	C12	1.431794
C8	H20	1.089059
C8	H19	1.091727
C8	C9	1.517925
C9	H22	1.094094
C9	H21	1.091481
C9	C10	1.519718
C10	H24	1.089646
C10	H25	1.091354
C10	H23	1.090455
C11	C14	1.385103
C11	C13	1.390569
C12	H26	1.089208
C12	C15	1.512343
C12	H27	1.092477
C13	C16	1.385113
C14	C17	1.384718
C14	H28	1.081259
C15	H30	1.089763
C15	H29	1.090365
C15	H31	1.089191
C16	C18	1.385192
C16	H32	1.080508
C17	H33	1.080488
C17	C18	1.385045

Total SCF energy

	Value	Units
Total Energy	-2636.99114403	Eh
Nuclear Repulsion	2122.53416704	Eh
Electronic Energy	-4759.52531108	Eh
One Electron Energy	-7856.77239761	Eh
Two Electron Energy	3097.24708653	Eh
Potential Energy	-5268.05411526	Eh
Kinetic Energy	2631.06297123	Eh
Virial Ratio	2.00225315
Dispersion correction	-0.017965874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.53341	-40.56433	0.96908
y	-11.90721	11.87421	-0.03300
z	11.46012	-11.15056	0.30956
μ [Debye]			2.58719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99114403	Eh
Final Single Point Energy	-2637.00910991
Nuclear Repulsion	2122.53416704	Eh
Dispersion correction	-0.017965874	Eh

Report data

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