Temephos_CONF373_gas

Title:	Temephos_CONF373_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392664
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_CONF373_gas
S	0.142297	-3.423208	0.056939
S	-5.878690	-0.534774	2.059842
S	3.648435	2.365262	-1.148090
P	-5.261067	0.876012	0.928418
P	5.137365	1.234123	-0.758757
O	-4.305100	0.458580	-0.301380
O	5.005691	-0.316539	-1.196792
O	-4.401126	2.037945	1.600772
O	-6.367547	1.718787	0.145344
O	6.532123	1.604963	-1.436502
O	5.552371	1.071547	0.772614
C	-1.142589	-2.210099	-0.036453
C	1.583194	-2.477212	-0.329044
C	-3.265792	-0.433660	-0.162930
C	3.867821	-1.030514	-0.901276
C	-0.930199	-0.850492	0.165035
C	2.602075	-2.381352	0.609532
C	-2.431705	-2.670735	-0.287351
C	1.727097	-1.859785	-1.568502
C	-1.989931	0.038759	0.093044
C	3.754207	-1.664306	0.323306
C	-3.495951	-1.787384	-0.337911
C	2.859683	-1.118786	-1.849717
C	-4.746517	2.562894	2.876722
C	-7.445836	1.065706	-0.511623
C	6.595341	2.019690	-2.796604
C	5.520146	2.183014	1.660670
H	0.062686	-0.472938	0.368758
H	2.488637	-2.857333	1.574283
H	-2.607944	-3.726145	-0.451559
H	0.939282	-1.941818	-2.305349
H	-1.823084	1.098755	0.230380
H	4.552004	-1.590437	1.049549
H	-4.497425	-2.147655	-0.528743
H	2.967391	-0.615094	-2.800489
H	-4.903486	1.765057	3.603524
H	-5.646568	3.175945	2.815665
H	-3.913880	3.184846	3.195529
H	-7.952895	0.368114	0.156677
H	-8.142410	1.840794	-0.821381
H	-7.098469	0.527733	-1.395107
H	6.396153	1.185086	-3.470413
H	5.884112	2.821485	-2.999282
H	7.606459	2.379819	-2.968402
H	5.671171	1.787885	2.661945
H	6.318714	2.889712	1.431576
H	4.560450	2.698431	1.612694

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	1.766374
S1	C12	1.769544
S2	P4	1.910993
S3	P5	1.909965
P4	O6	1.612614
P4	O8	1.594254
P4	O9	1.596174
P5	O11	1.594916
P5	O10	1.594431
P5	O7	1.616714
O6	C14	1.376743
O7	C15	1.375441
O8	C24	1.422292
O9	C25	1.421558
O10	C26	1.423331
O11	C27	1.423039
C12	C16	1.390769
C12	C18	1.391745
C13	C17	1.388608
C13	C19	1.392185
C14	C22	1.384254
C14	C20	1.384386
C15	C21	1.383547
C15	C23	1.386966
C16	C20	1.385273
C16	H28	1.081606
C17	C21	1.386899
C17	H29	1.081744
C18	H30	1.082550
C18	C22	1.384010
C19	C23	1.382358
C19	H31	1.081816
C20	H32	1.081800
C21	H33	1.081372
C22	H34	1.081278
C23	H35	1.081330
C24	H38	1.087082
C24	H37	1.090711
C24	H36	1.090607
C25	H41	1.091157
C25	H40	1.087165
C25	H39	1.091040
C26	H44	1.086999
C26	H43	1.090780
C26	H42	1.090990
C27	H46	1.090696
C27	H45	1.086962
C27	H47	1.090400

Total SCF energy

	Value	Units
Total Energy	-2950.71195162	Eh
Nuclear Repulsion	3306.49968057	Eh
Electronic Energy	-6257.21163220	Eh
One Electron Energy	-10643.70463965	Eh
Two Electron Energy	4386.49300745	Eh
Potential Energy	-5893.37625153	Eh
Kinetic Energy	2942.66429991	Eh
Virial Ratio	2.00273482
Dispersion correction	-0.023179745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.04039	-0.30149	0.73890
y	9.70231	-8.68277	1.01955
z	0.93482	-1.10470	-0.16988
μ [Debye]			3.22949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71195162	Eh
Final Single Point Energy	-2950.73513137
Nuclear Repulsion	3306.49968057	Eh
Dispersion correction	-0.023179745	Eh

Report data

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