Temephos_CONF518_gas

Title:	Temephos_CONF518_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392643
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_CONF518_gas
S	-0.336820	-3.166311	-1.041167
S	-4.923457	2.407193	-0.619626
S	4.863544	1.372200	-2.164195
P	-5.307613	1.270320	0.869757
P	5.304207	0.757114	-0.408609
O	-4.053640	0.583548	1.621483
O	4.996072	-0.795738	-0.085373
O	-6.219150	-0.006880	0.596397
O	-6.040969	1.949386	2.112086
O	6.836721	0.835029	0.024937
O	4.579678	1.468358	0.820314
C	-1.421736	-2.013226	-0.250115
C	1.241987	-2.428131	-0.735229
C	-3.196305	-0.269666	0.963276
C	3.747450	-1.330568	-0.312789
C	-1.327060	-0.643902	-0.480944
C	1.597693	-1.961737	0.527132
C	-2.417774	-2.499887	0.587279
C	2.158914	-2.355461	-1.776053
C	-2.202975	0.232225	0.134895
C	2.841718	-1.395251	0.735443
C	-3.319356	-1.630316	1.181416
C	3.418629	-1.814605	-1.566442
C	-7.245972	0.008818	-0.388467
C	-5.653522	3.233188	2.586166
C	7.867082	0.416601	-0.862376
C	4.304033	2.863795	0.814394
H	-0.559269	-0.257563	-1.137982
H	0.893877	-2.025755	1.346237
H	-2.486802	-3.561948	0.781850
H	1.883102	-2.703109	-2.762846
H	-2.125521	1.296946	-0.036505
H	3.118731	-1.018725	1.710826
H	-4.098164	-2.003638	1.832301
H	4.128849	-1.745525	-2.378711
H	-6.872917	0.383133	-1.341918
H	-8.087751	0.623455	-0.067376
H	-7.579433	-1.018840	-0.506435
H	-4.699277	3.183586	3.112533
H	-5.575585	3.951085	1.768485
H	-6.424443	3.557917	3.280477
H	7.867371	-0.668156	-0.978623
H	7.758787	0.883109	-1.842681
H	8.809875	0.724711	-0.417339
H	3.619840	3.051200	1.637967
H	5.215640	3.442068	0.969128
H	3.838562	3.171373	-0.122491

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	1.769503
S1	C12	1.769862
S2	P4	1.912673
S3	P5	1.911700
P4	O6	1.615301
P4	O9	1.594466
P4	O8	1.592754
P5	O11	1.594071
P5	O10	1.594563
P5	O7	1.615790
O6	C14	1.377038
O7	C15	1.377250
O8	C24	1.422873
O9	C25	1.422327
O10	C26	1.422691
O11	C27	1.422413
C12	C18	1.389302
C12	C16	1.391867
C13	C19	1.389011
C13	C17	1.391979
C14	C20	1.387377
C14	C22	1.383508
C15	C21	1.386840
C15	C23	1.383496
C16	C20	1.383504
C16	H28	1.081878
C17	C21	1.382714
C17	H29	1.081845
C18	C22	1.386363
C18	H30	1.081941
C19	C23	1.386847
C19	H31	1.081985
C20	H32	1.081207
C21	H33	1.081610
C22	H34	1.081463
C23	H35	1.081187
C24	H38	1.086827
C24	H37	1.090628
C24	H36	1.090115
C25	H40	1.090895
C25	H39	1.090920
C25	H41	1.087123
C26	H42	1.090968
C26	H43	1.091034
C26	H44	1.087128
C27	H47	1.090422
C27	H45	1.086974
C27	H46	1.090582

Total SCF energy

	Value	Units
Total Energy	-2950.71123491	Eh
Nuclear Repulsion	3301.16607363	Eh
Electronic Energy	-6251.87730854	Eh
One Electron Energy	-10632.97551473	Eh
Two Electron Energy	4381.09820619	Eh
Potential Energy	-5893.36985568	Eh
Kinetic Energy	2942.65862078	Eh
Virial Ratio	2.00273651
Dispersion correction	-0.022907705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98554	0.92134	-0.06420
y	6.29894	-5.96498	0.33396
z	4.61691	-3.58108	1.03583
μ [Debye]			2.77113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71123491	Eh
Final Single Point Energy	-2950.73414261
Nuclear Repulsion	3301.16607363	Eh
Dispersion correction	-0.022907705	Eh

Report data

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