Temephos_CONF113_gas

Title:	Temephos_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392733
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_CONF113_gas
S	0.069982	-3.271851	-0.013473
S	-5.826400	0.669712	-1.615942
S	4.212644	2.276249	0.375732
P	-5.660689	0.876510	0.276979
P	5.518014	0.996574	-0.175250
O	-4.195330	0.716593	0.927332
O	4.997773	-0.202516	-1.123394
O	-6.488643	-0.123619	1.201092
O	-6.080935	2.292968	0.877559
O	6.747288	1.529038	-1.040056
O	6.270107	0.174356	0.966709
C	-1.176706	-2.041672	0.231297
C	1.513358	-2.302893	-0.331026
C	-3.245240	-0.232912	0.660536
C	3.841406	-0.891838	-0.838139
C	-2.462028	-2.316894	-0.215727
C	2.684692	-2.616080	0.347153
C	-0.936994	-0.850139	0.909276
C	1.520801	-1.280800	-1.276498
C	-3.503646	-1.428964	0.010424
C	3.855777	-1.920076	0.087478
C	-1.961325	0.056530	1.104661
C	2.676707	-0.560411	-1.514129
C	-7.838468	-0.453175	0.896767
C	-5.699037	3.503786	0.235808
C	6.554435	2.488687	-2.071657
C	6.654284	0.796512	2.187448
H	-2.660758	-3.233965	-0.755053
H	2.681803	-3.402875	1.089931
H	0.054400	-0.618682	1.275434
H	0.615022	-1.035911	-1.815065
H	-4.492033	-1.675786	-0.349772
H	4.769903	-2.172164	0.607239
H	-1.771576	0.988587	1.620212
H	2.681932	0.248195	-2.232281
H	-7.946063	-0.761592	-0.144005
H	-8.500555	0.391664	1.090189
H	-8.114344	-1.277473	1.549415
H	-4.628080	3.681917	0.341467
H	-5.956864	3.488383	-0.823713
H	-6.242191	4.305136	0.729768
H	6.067264	2.039235	-2.937962
H	5.957103	3.331467	-1.721474
H	7.540843	2.840243	-2.362833
H	7.486048	1.484394	2.031609
H	5.820123	1.337762	2.634891
H	6.972187	0.001566	2.857299

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	1.767216
S1	C12	1.768469
S2	P4	1.911381
S3	P5	1.909225
P4	O8	1.593660
P4	O6	1.611152
P4	O9	1.594884
P5	O11	1.595543
P5	O10	1.594529
P5	O7	1.614758
O6	C14	1.369456
O7	C15	1.376125
O8	C24	1.422409
O9	C25	1.422593
O10	C26	1.422083
O11	C27	1.422981
C12	C18	1.391714
C12	C16	1.388391
C13	C17	1.389257
C13	C19	1.392353
C14	C20	1.385626
C14	C22	1.389051
C15	C23	1.386842
C15	C21	1.383563
C16	C20	1.387275
C16	H28	1.082306
C17	C21	1.386828
C17	H29	1.082023
C18	H30	1.081899
C18	C22	1.381839
C19	C23	1.382587
C19	H31	1.081878
C20	H32	1.080542
C21	H33	1.081354
C22	H34	1.081909
C23	H35	1.081487
C24	H38	1.086979
C24	H36	1.090827
C24	H37	1.090653
C25	H41	1.086819
C25	H39	1.090799
C25	H40	1.090549
C26	H42	1.090792
C26	H44	1.086911
C26	H43	1.090739
C27	H46	1.090404
C27	H45	1.090550
C27	H47	1.087061

Total SCF energy

	Value	Units
Total Energy	-2950.71096165	Eh
Nuclear Repulsion	3273.08731735	Eh
Electronic Energy	-6223.79827900	Eh
One Electron Energy	-10576.74503075	Eh
Two Electron Energy	4352.94675174	Eh
Potential Energy	-5893.35717217	Eh
Kinetic Energy	2942.64621052	Eh
Virial Ratio	2.00274065
Dispersion correction	-0.022749318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64283	-0.31085	0.33198
y	7.48740	-6.77680	0.71060
z	2.50238	-2.05722	0.44516
μ [Debye]			2.29230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71096165	Eh
Final Single Point Energy	-2950.73371097
Nuclear Repulsion	3273.08731735	Eh
Dispersion correction	-0.022749318	Eh

Report data

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