Temephos_CONF833_gas

Title:	Temephos_CONF833_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392619
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_CONF833_gas
S	-0.077423	-3.280622	-0.631594
S	-6.492989	-0.368838	-0.882982
S	7.215462	1.402654	0.675944
P	-5.456079	0.976142	-0.004279
P	5.401692	0.979026	0.281758
O	-4.330755	0.474784	1.039793
O	5.104356	-0.605030	0.316782
O	-6.251294	2.005491	0.917812
O	-4.589361	1.948081	-0.924890
O	4.263397	1.515576	1.262492
O	4.843366	1.484267	-1.136705
C	-1.299594	-2.112541	-0.112197
C	1.432724	-2.410064	-0.338673
C	-3.337301	-0.389575	0.632791
C	3.865114	-1.157207	0.089274
C	-2.532429	-2.614761	0.293065
C	1.825373	-2.063587	0.951461
C	-1.098062	-0.736898	-0.142215
C	2.271469	-2.127111	-1.408454
C	-3.556933	-1.755970	0.653865
C	3.031361	-1.422594	1.166430
C	-2.113620	0.124225	0.236747
C	3.493767	-1.506397	-1.196682
C	-7.318842	1.574294	1.752514
C	-5.047006	2.365441	-2.205310
C	4.216076	2.891787	1.619711
C	5.694080	1.560415	-2.273591
H	-2.696776	-3.684078	0.330101
H	1.179394	-2.292737	1.788487
H	-0.147922	-0.329666	-0.460555
H	1.966892	-2.391328	-2.412215
H	-4.517965	-2.146019	0.959313
H	3.340028	-1.152068	2.166676
H	-1.956923	1.194292	0.220596
H	4.155444	-1.307061	-2.028691
H	-6.945338	0.997646	2.599781
H	-8.036902	0.970225	1.196768
H	-7.809405	2.470894	2.122650
H	-5.845518	3.102583	-2.113625
H	-4.197817	2.821342	-2.707869
H	-5.405744	1.519688	-2.792491
H	3.492080	2.983782	2.425222
H	5.189277	3.241152	1.967356
H	3.892437	3.504125	0.777272
H	6.022507	0.571035	-2.597505
H	5.111407	2.017624	-3.069533
H	6.574809	2.168945	-2.067323

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	1.767546
S1	C12	1.768584
S2	P4	1.912138
S3	P5	1.903840
P4	O8	1.594421
P4	O9	1.594801
P4	O6	1.614869
P5	O11	1.605937
P5	O10	1.595444
P5	O7	1.612101
O6	C14	1.378303
O7	C15	1.375638
O8	C24	1.422082
O9	C25	1.422358
O10	C26	1.422604
O11	C27	1.421978
C12	C16	1.391526
C12	C18	1.390651
C13	C19	1.388520
C13	C17	1.392360
C14	C20	1.384095
C14	C22	1.385004
C15	C21	1.387746
C15	C23	1.383299
C16	C20	1.384669
C16	H28	1.082507
C17	C21	1.382567
C17	H29	1.081855
C18	H30	1.081640
C18	C22	1.384378
C19	C23	1.387136
C19	H31	1.081718
C20	H32	1.081212
C21	H33	1.081181
C22	H34	1.081600
C23	H35	1.081568
C24	H37	1.090579
C24	H36	1.090821
C24	H38	1.086989
C25	H40	1.086984
C25	H39	1.090599
C25	H41	1.090308
C26	H43	1.090886
C26	H44	1.090598
C26	H42	1.086960
C27	H45	1.091631
C27	H47	1.090201
C27	H46	1.087231

Total SCF energy

	Value	Units
Total Energy	-2950.70917235	Eh
Nuclear Repulsion	3293.51766537	Eh
Electronic Energy	-6244.22683772	Eh
One Electron Energy	-10617.13572202	Eh
Two Electron Energy	4372.90888430	Eh
Potential Energy	-5893.36331296	Eh
Kinetic Energy	2942.65414061	Eh
Virial Ratio	2.00273734
Dispersion correction	-0.023244219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.89163	5.18785	-0.70378
y	11.99465	-10.59623	1.39842
z	-3.60371	3.23549	-0.36822
μ [Debye]			4.08785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70917235	Eh
Final Single Point Energy	-2950.73241657
Nuclear Repulsion	3293.51766537	Eh
Dispersion correction	-0.023244219	Eh

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