Temephos_CONF190_gas

Title:	Temephos_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392692
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_CONF190_gas
S	0.106814	-3.175315	-0.316187
S	-5.524442	0.307621	3.110659
S	4.914004	1.484782	-2.853196
P	-5.512809	0.842552	1.274987
P	5.564239	1.011636	-1.118579
O	-4.987888	-0.222725	0.184942
O	4.471142	0.799791	0.051564
O	-4.622200	2.103872	0.881744
O	-6.924066	1.215914	0.635560
O	6.396367	-0.340367	-0.993427
O	6.529902	2.063492	-0.409002
C	-1.374745	-2.224894	-0.148919
C	1.367961	-1.939116	-0.204103
C	-3.776222	-0.856057	0.136824
C	3.449915	-0.117085	-0.069363
C	-1.570467	-1.359042	0.920251
C	1.262085	-0.706156	-0.840552
C	-2.397835	-2.401908	-1.072557
C	2.527139	-2.249734	0.497973
C	-2.756959	-0.660936	1.060971
C	2.295757	0.210819	-0.764829
C	-3.599270	-1.730099	-0.924830
C	3.576878	-1.346380	0.553260
C	-4.582397	3.261758	1.706682
C	-8.097297	0.470351	0.938002
C	7.255578	-0.792727	-2.032296
C	6.250036	3.457053	-0.445811
H	-0.786100	-1.220097	1.652217
H	0.367031	-0.456801	-1.394668
H	-2.254496	-3.064769	-1.915495
H	2.609476	-3.199952	1.009412
H	-2.882661	-0.000742	1.907224
H	2.214805	1.170455	-1.256363
H	-4.396725	-1.867636	-1.642776
H	4.479873	-1.585674	1.098420
H	-5.524217	3.809894	1.657583
H	-3.784503	3.892055	1.322790
H	-4.373627	3.001562	2.745084
H	-8.063952	-0.517557	0.477029
H	-8.229425	0.358459	2.014628
H	-8.935520	1.025901	0.525298
H	7.491290	-1.831104	-1.813872
H	6.768862	-0.727811	-3.005692
H	8.179101	-0.213133	-2.053027
H	7.129364	3.964647	-0.057371
H	6.055623	3.794631	-1.464653
H	5.392511	3.701727	0.182684

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	1.769532
S1	C12	1.768133
S2	P4	1.912061
S3	P5	1.911954
P4	O9	1.593710
P4	O8	1.593346
P4	O6	1.612003
P5	O11	1.594492
P5	O7	1.615232
P5	O10	1.592486
O6	C14	1.368049
O7	C15	1.377748
O8	C24	1.422254
O9	C25	1.422605
O10	C26	1.422013
O11	C27	1.421862
C12	C18	1.389660
C12	C16	1.389651
C13	C17	1.391570
C13	C19	1.390355
C14	C20	1.389610
C14	C22	1.386496
C15	C21	1.386822
C15	C23	1.383815
C16	C20	1.383805
C16	H28	1.081809
C17	H29	1.081824
C17	C21	1.383855
C18	H30	1.081885
C18	C22	1.384412
C19	H31	1.082249
C19	C23	1.386022
C20	H32	1.080649
C21	H33	1.081231
C22	H34	1.081803
C23	H35	1.081601
C24	H37	1.086868
C24	H36	1.090820
C24	H38	1.090672
C25	H41	1.087004
C25	H40	1.090459
C25	H39	1.090674
C26	H44	1.090529
C26	H43	1.090232
C26	H42	1.086966
C27	H47	1.090972
C27	H45	1.087086
C27	H46	1.090777

Total SCF energy

	Value	Units
Total Energy	-2950.71065463	Eh
Nuclear Repulsion	3260.95837383	Eh
Electronic Energy	-6211.66902846	Eh
One Electron Energy	-10552.41645196	Eh
Two Electron Energy	4340.74742350	Eh
Potential Energy	-5893.35649488	Eh
Kinetic Energy	2942.64584024	Eh
Virial Ratio	2.00274067
Dispersion correction	-0.022443074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.39586	-1.39439	0.00147
y	7.69033	-6.82550	0.86483
z	-0.15435	0.15347	-0.00088
μ [Debye]			2.19823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71065463	Eh
Final Single Point Energy	-2950.73309771
Nuclear Repulsion	3260.95837383	Eh
Dispersion correction	-0.022443074	Eh

Report data

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