Prothiofos_CONF77_gas

Title:	Prothiofos_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394291
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_CONF77_gas
Cl	-0.766031	2.782488	0.750037
Cl	-5.375845	0.112829	0.108775
S	1.767493	-1.863395	-1.178679
S	1.138042	-0.337823	1.814430
P	1.515433	-0.136847	-0.050651
O	0.361868	0.642694	-0.918555
O	2.789027	0.723623	-0.469070
C	2.239590	-3.062788	0.112507
C	3.669976	-2.908368	0.595763
C	4.021849	-3.971923	1.626941
C	-0.965072	0.486322	-0.649935
C	2.997015	2.053066	0.042846
C	-1.629413	1.439401	0.113712
C	-1.672428	-0.585784	-1.169060
C	2.671388	3.090290	-1.006321
C	-2.990084	1.329728	0.347951
C	-3.031583	-0.708215	-0.938837
C	-3.680680	0.251545	-0.179695
H	2.086071	-4.034266	-0.362148
H	1.525503	-2.977803	0.932663
H	4.350050	-2.963667	-0.256526
H	3.795619	-1.917065	1.035408
H	5.050456	-3.858706	1.967721
H	3.375669	-3.901766	2.502723
H	3.920344	-4.978416	1.217933
H	2.408968	2.206624	0.950930
H	4.049205	2.097858	0.322808
H	-1.151299	-1.324079	-1.763398
H	2.923969	4.080317	-0.625362
H	3.245941	2.925717	-1.916844
H	1.613024	3.089177	-1.258163
H	-3.500240	2.076833	0.938693
H	-3.580371	-1.544113	-1.348381

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	1.718785
Cl2	C18	1.725121
S3	C8	1.824440
S3	P5	2.077727
S4	P5	1.913463
P5	O6	1.640626
P5	O7	1.592961
O6	C11	1.362857
O7	C12	1.439700
C8	C9	1.517691
C8	H19	1.092078
C8	H20	1.090779
C9	H22	1.091676
C9	H21	1.091767
C9	C10	1.522594
C10	H25	1.091155
C10	H23	1.089487
C10	H24	1.090626
C11	C13	1.390275
C11	C14	1.385372
C12	H27	1.089720
C12	H26	1.092701
C12	C15	1.510834
C13	C16	1.385035
C14	H28	1.081616
C14	C17	1.383942
C15	H29	1.090450
C15	H30	1.089150
C15	H31	1.087915
C16	C18	1.384851
C16	H32	1.080463
C17	C18	1.385194
C17	H33	1.080565

Total SCF energy

	Value	Units
Total Energy	-2636.99330729	Eh
Nuclear Repulsion	2130.67396450	Eh
Electronic Energy	-4767.66727179	Eh
One Electron Energy	-7873.07544449	Eh
Two Electron Energy	3105.40817271	Eh
Potential Energy	-5268.05357997	Eh
Kinetic Energy	2631.06027268	Eh
Virial Ratio	2.00225500
Dispersion correction	-0.017969040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.41541	-33.73968	0.67573
y	-14.24965	13.94401	-0.30564
z	0.55737	-0.95803	-0.40066
μ [Debye]			2.14259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99330729	Eh
Final Single Point Energy	-2637.01127633
Nuclear Repulsion	2130.6739645	Eh
Dispersion correction	-0.017969040	Eh

Report data

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