Temephos_CONF71_water

Title:	Temephos_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391955
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_CONF71_water
S	0.043402	-3.005491	0.584387
S	-5.498524	0.963623	2.385526
S	6.513549	-0.998434	-0.715712
P	-5.721698	1.034670	0.484941
P	5.791418	0.773276	-0.642725
O	-5.064032	-0.173337	-0.361913
O	4.204355	0.908893	-0.928083
O	-5.119719	2.289753	-0.288134
O	-7.208698	0.995774	-0.079801
O	5.905334	1.561889	0.735353
O	6.361007	1.844052	-1.673435
C	-1.448111	-2.093757	0.305292
C	1.284934	-1.828588	0.134557
C	-3.855342	-0.774846	-0.087704
C	3.268052	-0.025761	-0.546494
C	-1.518813	-0.710480	0.429660
C	2.185834	-1.386813	1.094241
C	-2.599322	-2.812050	-0.005194
C	1.388605	-1.366773	-1.175064
C	-2.716242	-0.046012	0.219421
C	3.185820	-0.485846	0.757363
C	-3.805591	-2.155409	-0.185993
C	2.376672	-0.461046	-1.516770
C	-5.317782	3.620800	0.207965
C	-8.200485	0.142027	0.504849
C	7.125320	1.541788	1.490097
C	6.579506	1.496004	-3.047033
H	-0.639972	-0.131724	0.680681
H	2.106450	-1.732453	2.116272
H	-2.563875	-3.888755	-0.113359
H	0.698158	-1.712321	-1.933214
H	-2.736970	1.033486	0.287056
H	3.866301	-0.135297	1.521708
H	-4.698924	-2.716090	-0.428681
H	2.459925	-0.097510	-2.532675
H	-4.812077	4.286842	-0.485355
H	-4.883193	3.735925	1.200346
H	-6.376733	3.875917	0.241097
H	-8.378584	0.408868	1.545769
H	-9.112335	0.292149	-0.066322
H	-7.906980	-0.905701	0.441515
H	7.400210	0.522638	1.759244
H	7.939345	2.004401	0.933222
H	6.938530	2.114515	2.393900
H	5.655318	1.171122	-3.524848
H	6.938981	2.394723	-3.540013
H	7.330178	0.711254	-3.134214

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	1.768855
S1	C12	1.770244
S2	P4	1.914962
S3	P5	1.914617
P4	O9	1.591105
P4	O8	1.592249
P4	O6	1.615230
P5	O7	1.618206
P5	O10	1.591850
P5	O11	1.591652
O6	C14	1.377656
O7	C15	1.376899
O8	C24	1.434235
O9	C25	1.433297
O10	C26	1.434715
O11	C27	1.433754
C12	C18	1.391989
C12	C16	1.390655
C13	C17	1.388445
C13	C19	1.392526
C14	C22	1.384951
C14	C20	1.386749
C15	C21	1.385093
C15	C23	1.387612
C16	H28	1.081819
C16	C20	1.385480
C17	C21	1.387516
C17	H29	1.081812
C18	C22	1.385262
C18	H30	1.082705
C19	C23	1.383250
C19	H31	1.082087
C20	H32	1.081813
C21	H33	1.081740
C22	H34	1.082268
C23	H35	1.082198
C24	H38	1.089752
C24	H36	1.086297
C24	H37	1.089468
C25	H39	1.089237
C25	H40	1.086390
C25	H41	1.089904
C26	H42	1.089344
C26	H44	1.086171
C26	H43	1.089384
C27	H46	1.086254
C27	H47	1.089468
C27	H45	1.089944

Solvation input


CPCM Dielectric	-0.03652247Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72140967	Eh
Nuclear Repulsion	3250.97102336	Eh
Electronic Energy	-6201.69243304	Eh
One Electron Energy	-10533.73835365	Eh
Two Electron Energy	4332.04592061	Eh
Potential Energy	-5893.29560671	Eh
Kinetic Energy	2942.57419704	Eh
Virial Ratio	2.00276874
Dispersion correction	-0.023008511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67965	0.52744	-0.15221
y	9.10433	-7.39855	1.70577
z	-2.66039	1.73354	-0.92685
μ [Debye]			4.94957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72140967	Eh
Final Single Point Energy	-2950.74441818
CPCM Dielectric	-0.03652247	Eh
Nuclear Repulsion	3250.97102336	Eh
Dispersion correction	-0.023008511	Eh

Report data

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