Temephos_CONF510_gas

Title:	Temephos_CONF510_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392645
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_CONF510_gas
S	-0.093461	-3.150287	0.424200
S	-5.049385	1.579606	2.465074
S	4.282309	2.382406	-0.343425
P	-5.544798	1.005146	0.709093
P	5.441028	0.988340	-0.940356
O	-4.361188	0.859652	-0.380510
O	5.120061	-0.508647	-0.427676
O	-6.462063	1.960108	-0.171170
O	-6.323201	-0.393805	0.640243
O	5.542109	0.739490	-2.513710
O	6.982364	1.099214	-0.542309
C	-1.321846	-1.904458	0.165223
C	1.413481	-2.260313	0.169504
C	-3.360537	-0.062099	-0.178335
C	3.869436	-1.038588	-0.250258
C	-1.232146	-0.644294	0.749550
C	1.632672	-1.496119	-0.972071
C	-2.439435	-2.230672	-0.594167
C	2.435737	-2.402385	1.099559
C	-2.245136	0.281160	0.572493
C	2.851014	-0.875051	-1.180335
C	-3.468010	-1.315066	-0.757713
C	3.664082	-1.797071	0.889154
C	-7.549897	2.657164	0.422789
C	-6.232251	-1.389726	1.652224
C	5.710346	1.839760	-3.401426
C	7.370747	1.492666	0.767910
H	-0.366790	-0.382602	1.343876
H	0.846081	-1.383191	-1.706312
H	-2.504434	-3.201394	-1.067943
H	2.270631	-2.983084	1.997388
H	-2.179583	1.261981	1.022970
H	3.008613	-0.294135	-2.078670
H	-4.336268	-1.562641	-1.353983
H	4.462080	-1.909291	1.610878
H	-7.895811	3.379464	-0.311931
H	-7.239333	3.181279	1.327698
H	-8.367438	1.976843	0.665913
H	-6.217348	-0.946788	2.648349
H	-7.109370	-2.024179	1.549450
H	-5.334263	-1.993400	1.519137
H	4.959389	2.610674	-3.222137
H	6.704169	2.277359	-3.299185
H	5.596512	1.449946	-4.409667
H	7.156004	0.706176	1.493102
H	8.443748	1.664881	0.739984
H	6.863230	2.408605	1.073670

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	1.768558
S1	C12	1.768640
S2	P4	1.912827
S3	P5	1.908501
P4	O8	1.590028
P4	O6	1.615344
P4	O9	1.602409
P5	O11	1.595760
P5	O10	1.596116
P5	O7	1.614568
O6	C14	1.375428
O7	C15	1.369809
O8	C24	1.421991
O9	C25	1.422757
O10	C26	1.423706
O11	C27	1.422083
C12	C18	1.389998
C12	C16	1.391940
C13	C19	1.389314
C13	C17	1.391126
C14	C20	1.387692
C14	C22	1.384614
C15	C23	1.384098
C15	C21	1.388874
C16	H28	1.081918
C16	C20	1.383461
C17	C21	1.383277
C17	H29	1.081937
C18	H30	1.082123
C18	C22	1.386740
C19	C23	1.385463
C19	H31	1.081928
C20	H32	1.081312
C21	H33	1.081345
C22	H34	1.081990
C23	H35	1.081795
C24	H36	1.086824
C24	H37	1.090874
C24	H38	1.091018
C25	H39	1.090267
C25	H40	1.087396
C25	H41	1.090191
C26	H44	1.086951
C26	H43	1.090702
C26	H42	1.091050
C27	H45	1.091139
C27	H46	1.087092
C27	H47	1.090874

Total SCF energy

	Value	Units
Total Energy	-2950.70965273	Eh
Nuclear Repulsion	3282.50981876	Eh
Electronic Energy	-6233.21947149	Eh
One Electron Energy	-10595.52506500	Eh
Two Electron Energy	4362.30559351	Eh
Potential Energy	-5893.35649542	Eh
Kinetic Energy	2942.64684269	Eh
Virial Ratio	2.00273999
Dispersion correction	-0.023451380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64202	0.86840	0.22639
y	1.56049	-1.77754	-0.21705
z	-0.69282	0.30744	-0.38537
μ [Debye]			1.26292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70965273	Eh
Final Single Point Energy	-2950.73310411
Nuclear Repulsion	3282.50981876	Eh
Dispersion correction	-0.023451380	Eh

Report data

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