Temephos_CONF304_water

Title:	Temephos_CONF304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392124
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_CONF304_water
S	0.062294	-3.558811	0.061017
S	-5.045618	-0.010683	2.899740
S	3.684265	2.362776	-0.197626
P	-5.171685	0.914696	1.231631
P	5.024282	1.261677	-1.009518
O	-4.570071	0.120925	-0.054158
O	4.947519	-0.321633	-0.688185
O	-4.451108	2.330670	1.251021
O	-6.615285	1.280460	0.669624
O	5.090898	1.226267	-2.599913
O	6.541742	1.558801	-0.631837
C	-1.269738	-2.393388	0.009526
C	1.484244	-2.530003	-0.162263
C	-3.464754	-0.699366	0.004658
C	3.772174	-1.021331	-0.527910
C	-1.155680	-1.097961	0.504917
C	2.476796	-2.522353	0.810001
C	-2.492575	-2.829925	-0.491651
C	1.648894	-1.780380	-1.323612
C	-2.246914	-0.244724	0.489581
C	3.626989	-1.768613	0.627423
C	-3.595386	-1.989962	-0.479041
C	2.787172	-1.015863	-1.506693
C	-4.316539	3.151293	0.077869
C	-7.636275	0.279979	0.561423
C	5.027636	2.439215	-3.361430
C	6.918993	1.851381	0.719808
H	-0.215749	-0.739284	0.903245
H	2.354772	-3.096369	1.718933
H	-2.594445	-3.829372	-0.895063
H	0.887784	-1.788832	-2.092896
H	-2.136178	0.767466	0.857422
H	4.401991	-1.759448	1.382828
H	-4.546861	-2.334667	-0.862743
H	2.909901	-0.447945	-2.419348
H	-3.921364	2.586239	-0.765493
H	-3.613993	3.939203	0.334383
H	-5.272418	3.596504	-0.193755
H	-7.354928	-0.492915	-0.153802
H	-7.838248	-0.176373	1.530379
H	-8.530937	0.785291	0.208759
H	5.080933	2.150335	-4.407307
H	4.091229	2.965629	-3.179504
H	5.866358	3.094835	-3.127810
H	6.680258	1.021650	1.385222
H	7.994374	2.005838	0.714405
H	6.425840	2.755772	1.074633

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	1.769249
S1	C12	1.770642
S2	P4	1.911755
S3	P5	1.915002
P4	O8	1.588896
P4	O9	1.591734
P4	O6	1.626427
P5	O11	1.591732
P5	O10	1.592183
P5	O7	1.617411
O6	C14	1.377702
O7	C15	1.377208
O8	C24	1.437990
O9	C25	1.433559
O10	C26	1.433581
O11	C27	1.433480
C12	C16	1.391601
C12	C18	1.391788
C13	C17	1.389430
C13	C19	1.392040
C14	C20	1.387438
C14	C22	1.384438
C15	C21	1.383584
C15	C23	1.388623
C16	H28	1.082028
C16	C20	1.385294
C17	C21	1.387228
C17	H29	1.081916
C18	C22	1.386322
C18	H30	1.082596
C19	C23	1.383359
C19	H31	1.082200
C20	H32	1.082635
C21	H33	1.082289
C22	H34	1.082291
C23	H35	1.081911
C24	H37	1.086357
C24	H36	1.089362
C24	H38	1.088897
C25	H41	1.086339
C25	H40	1.089920
C25	H39	1.089985
C26	H42	1.086348
C26	H43	1.089526
C26	H44	1.089895
C27	H45	1.090057
C27	H46	1.086430
C27	H47	1.089506

Solvation input


CPCM Dielectric	-0.03900833Eh
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	-2950.72214069	Eh
Nuclear Repulsion	3305.87099829	Eh
Electronic Energy	-6256.59313899	Eh
One Electron Energy	-10643.40562713	Eh
Two Electron Energy	4386.81248815	Eh
Potential Energy	-5893.26739361	Eh
Kinetic Energy	2942.54525292	Eh
Virial Ratio	2.00277885
Dispersion correction	-0.023769113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23409	-0.53225	0.70184
y	8.76955	-7.65239	1.11716
z	-8.01901	5.70585	-2.31316
μ [Debye]			6.76869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72214069	Eh
Final Single Point Energy	-2950.7459098
CPCM Dielectric	-0.03900833	Eh
Nuclear Repulsion	3305.87099829	Eh
Dispersion correction	-0.023769113	Eh

Report data

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