Temephos_CONF99_gas

Title:	Temephos_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392611
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_CONF99_gas
S	0.161772	-3.759493	0.624419
S	-4.454877	1.071757	2.913590
S	2.951392	2.015220	-1.887829
P	-4.760713	1.089918	1.026503
P	4.594786	1.321621	-1.207454
O	-4.642134	-0.325500	0.257308
O	4.663847	-0.274178	-0.964671
O	-3.807275	2.007078	0.136662
O	-6.205502	1.550443	0.533437
O	5.903835	1.544187	-2.092762
O	5.089984	1.850511	0.214063
C	-1.235137	-2.676273	0.514191
C	1.481325	-2.678720	0.152087
C	-3.502969	-1.093851	0.361581
C	3.592406	-1.039290	-0.580738
C	-2.245589	-2.805685	1.460190
C	2.237252	-2.973401	-0.975022
C	-1.372520	-1.748209	-0.513348
C	1.802118	-1.561957	0.918233
C	-3.385023	-2.019563	1.383512
C	3.295273	-2.155909	-1.342504
C	-2.498158	-0.946797	-0.582345
C	2.848405	-0.735432	0.551608
C	-3.228839	3.201032	0.651339
C	-7.376821	1.106680	1.208424
C	5.866252	1.383981	-3.505654
C	5.079197	3.243014	0.508893
H	-2.137587	-3.512278	2.272888
H	1.988695	-3.836962	-1.577640
H	-0.594610	-1.639375	-1.257503
H	1.224406	-1.334622	1.804288
H	-4.166804	-2.111800	2.124916
H	3.881692	-2.378653	-2.223954
H	-2.605055	-0.220410	-1.376596
H	3.095182	0.126048	1.157511
H	-2.761876	3.028132	1.621000
H	-3.977532	3.987878	0.750983
H	-2.473680	3.514439	-0.065116
H	-7.541577	0.039137	1.052566
H	-7.315684	1.306161	2.279280
H	-8.211670	1.659060	0.784207
H	5.756512	0.333317	-3.779099
H	5.048579	1.955249	-3.947273
H	6.814557	1.751688	-3.889195
H	4.110597	3.688812	0.276765
H	5.276492	3.340284	1.573586
H	5.858044	3.766347	-0.047220

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	1.769855
S1	C12	1.771121
S2	P4	1.911796
S3	P5	1.909119
P4	O8	1.594379
P4	O9	1.594557
P4	O6	1.615280
P5	O11	1.595511
P5	O10	1.595906
P5	O7	1.615638
O6	C14	1.378018
O7	C15	1.371418
O8	C24	1.423027
O9	C25	1.422857
O10	C26	1.422442
O11	C27	1.423413
C12	C16	1.390207
C12	C18	1.391407
C13	C19	1.391779
C13	C17	1.388754
C14	C20	1.383906
C14	C22	1.386458
C15	C23	1.388551
C15	C21	1.383985
C16	H28	1.082320
C16	C20	1.386426
C17	C21	1.386631
C17	H29	1.081973
C18	C22	1.383504
C18	H30	1.082015
C19	C23	1.382850
C19	H31	1.081908
C20	H32	1.081374
C21	H33	1.081876
C22	H34	1.081619
C23	H35	1.081742
C24	H38	1.087105
C24	H37	1.090686
C24	H36	1.090042
C25	H39	1.091368
C25	H41	1.087224
C25	H40	1.090992
C26	H42	1.091197
C26	H44	1.087012
C26	H43	1.090855
C27	H45	1.091240
C27	H47	1.090753
C27	H46	1.087179

Total SCF energy

	Value	Units
Total Energy	-2950.71155463	Eh
Nuclear Repulsion	3346.32220920	Eh
Electronic Energy	-6297.03376383	Eh
One Electron Energy	-10723.29716306	Eh
Two Electron Energy	4426.26339923	Eh
Potential Energy	-5893.34975336	Eh
Kinetic Energy	2942.63819873	Eh
Virial Ratio	2.00274358
Dispersion correction	-0.023277311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92111	-1.28898	0.63213
y	10.36373	-9.40240	0.96133
z	-2.83505	2.23478	-0.60027
μ [Debye]			3.29855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71155463	Eh
Final Single Point Energy	-2950.73483194
Nuclear Repulsion	3346.3222092	Eh
Dispersion correction	-0.023277311	Eh

Report data

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