Prothiofos_CONF109_gas

Title:	Prothiofos_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394462
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_CONF109_gas
Cl	-1.625033	-1.878468	-1.515927
Cl	-5.228487	1.395314	0.741551
S	3.032582	-0.734611	-0.961200
S	1.385370	-0.045122	1.941607
P	1.609319	0.349495	0.081036
O	0.279460	0.194139	-0.844083
O	2.015268	1.847577	-0.319946
C	3.035641	-2.306197	-0.033755
C	1.817350	-3.174115	-0.288038
C	1.913804	-4.494573	0.462173
C	-0.978830	0.499190	-0.423543
C	3.086238	2.515861	0.365681
C	-1.994538	-0.407914	-0.706660
C	-1.289832	1.680772	0.232215
C	2.542414	3.526552	1.348431
C	-3.305793	-0.133507	-0.354899
C	-2.595063	1.959437	0.597481
C	-3.596583	1.050534	0.300482
H	3.149992	-2.072514	1.025748
H	3.950326	-2.803425	-0.363828
H	0.918693	-2.642780	0.028293
H	1.712634	-3.350289	-1.360224
H	1.967252	-4.333239	1.539586
H	1.041441	-5.117008	0.266256
H	2.797280	-5.062929	0.166535
H	3.729944	1.793028	0.874266
H	3.682705	2.997431	-0.409064
H	-0.513395	2.401651	0.446657
H	1.890102	4.246828	0.854796
H	1.986413	3.036097	2.146456
H	3.366211	4.079119	1.801094
H	-4.086106	-0.844190	-0.586058
H	-2.828425	2.882665	1.108071

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	1.718713
Cl2	C18	1.725261
S3	C8	1.824841
S3	P5	2.070560
S4	P5	1.915098
P5	O6	1.627423
P5	O7	1.603069
O6	C11	1.361324
O7	C12	1.436546
C8	H20	1.092169
C8	C9	1.517292
C8	H19	1.090977
C9	H22	1.091598
C9	C10	1.521752
C9	H21	1.090856
C10	H25	1.091311
C10	H23	1.090736
C10	H24	1.089415
C11	C14	1.386678
C11	C13	1.390919
C12	H26	1.093391
C12	H27	1.089914
C12	C15	1.510973
C13	C16	1.385072
C14	H28	1.080975
C14	C17	1.383727
C15	H29	1.089947
C15	H31	1.090356
C15	H30	1.089278
C16	H32	1.080460
C16	C18	1.384210
C17	H33	1.080514
C17	C18	1.384686

Total SCF energy

	Value	Units
Total Energy	-2636.99332114	Eh
Nuclear Repulsion	2124.12661265	Eh
Electronic Energy	-4761.11993379	Eh
One Electron Energy	-7859.83021763	Eh
Two Electron Energy	3098.71028384	Eh
Potential Energy	-5268.04623345	Eh
Kinetic Energy	2631.05291231	Eh
Virial Ratio	2.00225781
Dispersion correction	-0.018060154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.27406	-28.32188	0.95219
y	-4.26015	4.56650	0.30635
z	7.58539	-7.58555	-0.00017
μ [Debye]			2.54244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99332114	Eh
Final Single Point Energy	-2637.0113813
Nuclear Repulsion	2124.12661265	Eh
Dispersion correction	-0.018060154	Eh

Report data

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