Temephos_CONF425_gas

Title:	Temephos_CONF425_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392657
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF425_gas
S	0.005558	-4.268704	0.006108
S	-1.671503	2.058394	2.255691
S	1.668222	2.048467	-2.271387
P	-3.148560	1.576897	1.131684
P	3.146952	1.581515	-1.143096
O	-3.747912	0.082957	1.377497
O	3.750829	0.087556	-1.375269
O	-2.922866	1.637483	-0.438423
O	-4.483266	2.428413	1.263663
O	4.478779	2.436175	-1.282494
O	2.921249	1.654690	0.426633
C	-1.231376	-3.075361	0.472661
C	1.239489	-3.072552	-0.461362
C	-2.940445	-0.994998	1.099610
C	2.944849	-0.990241	-1.093142
C	-1.219674	-2.521690	1.746726
C	1.234202	-2.528914	-1.739911
C	-2.151841	-2.623742	-0.464342
C	2.151314	-2.609172	0.478568
C	-2.067977	-1.473885	2.064503
C	2.081089	-1.480585	-2.060215
C	-3.007165	-1.578530	-0.156155
C	3.004239	-1.562679	0.168209
C	-1.627802	1.775089	-1.028964
C	-5.011036	2.757392	2.544273
C	4.996674	2.775947	-2.564046
C	1.627054	1.799831	1.017537
H	-0.518906	-2.889134	2.484396
H	0.539730	-2.904828	-2.479397
H	-2.178130	-3.070490	-1.449156
H	2.172617	-3.048188	1.467047
H	-2.039270	-1.013601	3.042366
H	2.057679	-1.028596	-3.042157
H	-3.710914	-1.205310	-0.888053
H	3.700746	-1.180532	0.902482
H	-1.790982	1.924532	-2.092507
H	-1.027763	0.877721	-0.883238
H	-1.092964	2.631815	-0.623408
H	-5.818500	3.465184	2.376187
H	-5.409652	1.874241	3.045554
H	-4.251152	3.218123	3.177244
H	5.788629	3.501511	-2.398027
H	5.413372	1.901049	-3.064808
H	4.225890	3.219320	-3.196102
H	1.029842	0.897681	0.889761
H	1.792361	1.970139	2.077728
H	1.088542	2.647199	0.596969

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.780981
S1	C12	1.780939
S2	P4	1.917532
S3	P5	1.917740
P4	O9	1.588691
P4	O8	1.587402
P4	O6	1.628344
P5	O10	1.588596
P5	O11	1.587560
P5	O7	1.628031
O6	C14	1.375213
O7	C15	1.375080
O8	C24	1.429988
O9	C25	1.423633
O10	C26	1.423389
O11	C27	1.430096
C12	C18	1.388953
C12	C16	1.389219
C13	C19	1.389106
C13	C17	1.389337
C14	C20	1.386200
C14	C22	1.386329
C15	C23	1.386441
C15	C21	1.386272
C16	H28	1.081780
C16	C20	1.385098
C17	H29	1.081870
C17	C21	1.385210
C18	H30	1.081727
C18	C22	1.385289
C19	H31	1.081795
C19	C23	1.385262
C20	H32	1.081157
C21	H33	1.081227
C22	H34	1.081772
C23	H35	1.081811
C24	H37	1.089290
C24	H36	1.086317
C24	H38	1.088350
C25	H41	1.091031
C25	H39	1.086840
C25	H40	1.090932
C26	H42	1.086829
C26	H43	1.090801
C26	H44	1.090955
C27	H45	1.089433
C27	H46	1.086433
C27	H47	1.088533

Total SCF energy

	Value	Units
Total Energy	-2950.70607802	Eh
Nuclear Repulsion	3616.81549155	Eh
Electronic Energy	-6567.52156957	Eh
One Electron Energy	-11263.77109281	Eh
Two Electron Energy	4696.24952324	Eh
Potential Energy	-5893.36626516	Eh
Kinetic Energy	2942.66018713	Eh
Virial Ratio	2.00273422
Dispersion correction	-0.029807623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03309	0.02906	-0.00403
y	6.44553	-6.10285	0.34268
z	-0.01132	0.00997	-0.00135
μ [Debye]			0.87109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70607802	Eh
Final Single Point Energy	-2950.73588565
Nuclear Repulsion	3616.81549155	Eh
Dispersion correction	-0.029807623	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License