Temephos_CONF17_gas

Title:	Temephos_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392698
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_CONF17_gas
S	0.032487	-3.271314	0.609460
S	-4.094913	2.225486	0.814514
S	6.483767	-0.537871	0.198545
P	-5.456472	1.029376	0.216587
P	5.567478	0.845483	-0.745171
O	-5.210497	-0.544318	0.484341
O	3.981778	0.992307	-0.488174
O	-5.785835	1.010189	-1.344529
O	-6.915221	1.208852	0.839000
O	6.043214	2.345294	-0.478121
O	5.593896	0.789370	-2.339194
C	-1.511821	-2.409409	0.551450
C	1.180597	-1.971670	0.253094
C	-3.972628	-1.135793	0.483402
C	3.096627	-0.028741	-0.260905
C	-2.392627	-2.530578	1.618393
C	2.225753	-2.227451	-0.624524
C	-1.881505	-1.654939	-0.557985
C	1.099098	-0.726531	0.869412
C	-3.626132	-1.898558	1.584227
C	3.189965	-1.263681	-0.881426
C	-3.103833	-1.009452	-0.592082
C	2.048498	0.242975	0.607800
C	-5.964225	2.229125	-2.057406
C	-7.088856	1.453250	2.228701
C	6.360969	2.786057	0.836405
C	6.813917	0.541593	-3.028685
H	-2.107754	-3.107614	2.488142
H	2.288248	-3.185614	-1.123411
H	-1.205801	-1.564257	-1.397998
H	0.289914	-0.509949	1.554214
H	-4.311413	-1.985812	2.416742
H	3.989443	-1.483526	-1.575172
H	-3.384007	-0.429098	-1.460839
H	1.984052	1.212848	1.082754
H	-5.997000	1.973560	-3.113465
H	-5.137782	2.917906	-1.875958
H	-6.901784	2.711355	-1.778345
H	-6.864874	0.560566	2.814712
H	-6.454811	2.273074	2.569311
H	-8.133125	1.718159	2.373906
H	6.823583	3.764671	0.736566
H	5.461698	2.878492	1.447181
H	7.056362	2.102935	1.325988
H	6.558130	0.388515	-4.074026
H	7.490229	1.393655	-2.948729
H	7.312373	-0.348714	-2.642318

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	1.770375
S1	C12	1.769501
S2	P4	1.908413
S3	P5	1.908888
P4	O9	1.596107
P4	O8	1.595597
P4	O6	1.615150
P5	O10	1.595955
P5	O11	1.595229
P5	O7	1.613087
O6	C14	1.371920
O7	C15	1.370286
O8	C24	1.423314
O9	C25	1.421671
O10	C26	1.422399
O11	C27	1.423110
C12	C16	1.388837
C12	C18	1.391667
C13	C19	1.391712
C13	C17	1.388520
C14	C22	1.388320
C14	C20	1.383360
C15	C23	1.388183
C15	C21	1.385220
C16	H28	1.081936
C16	C20	1.386417
C17	C21	1.387284
C17	H29	1.082068
C18	C22	1.382715
C18	H30	1.081860
C19	H31	1.081961
C19	C23	1.381935
C20	H32	1.081806
C21	H33	1.081101
C22	H34	1.081687
C23	H35	1.081845
C24	H37	1.091032
C24	H38	1.090613
C24	H36	1.087036
C25	H39	1.091083
C25	H41	1.087087
C25	H40	1.090935
C26	H42	1.087044
C26	H44	1.090834
C26	H43	1.090999
C27	H45	1.087013
C27	H46	1.090780
C27	H47	1.091047

Total SCF energy

	Value	Units
Total Energy	-2950.71061826	Eh
Nuclear Repulsion	3275.80130399	Eh
Electronic Energy	-6226.51192225	Eh
One Electron Energy	-10582.22938031	Eh
Two Electron Energy	4355.71745806	Eh
Potential Energy	-5893.35353878	Eh
Kinetic Energy	2942.64292052	Eh
Virial Ratio	2.00274165
Dispersion correction	-0.022908314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39892	0.80825	-0.59067
y	9.18068	-8.09340	1.08729
z	-2.30171	1.90907	-0.39265
μ [Debye]			3.29970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71061826	Eh
Final Single Point Energy	-2950.73352657
Nuclear Repulsion	3275.80130399	Eh
Dispersion correction	-0.022908314	Eh

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