Temephos_CONF510_water

Title:	Temephos_CONF510_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392057
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_water
S	-0.056620	-3.188717	0.453610
S	-4.983978	1.497230	2.499968
S	4.180428	2.306678	-0.320750
P	-5.492680	0.995047	0.719970
P	5.415120	0.989108	-0.955483
O	-4.298538	0.854166	-0.364222
O	5.139223	-0.535135	-0.493235
O	-6.348586	2.026191	-0.135426
O	-6.316404	-0.361169	0.581418
O	5.538241	0.791374	-2.530499
O	6.941757	1.153307	-0.534599
C	-1.281164	-1.938911	0.185763
C	1.453230	-2.309252	0.170027
C	-3.301909	-0.085400	-0.161491
C	3.890387	-1.080310	-0.289662
C	-1.147596	-0.655066	0.708348
C	1.670981	-1.606146	-1.011583
C	-2.431834	-2.283445	-0.514726
C	2.466538	-2.391649	1.117429
C	-2.154233	0.277695	0.527446
C	2.883796	-0.980306	-1.241175
C	-3.453546	-1.359514	-0.679975
C	3.689526	-1.778761	0.887689
C	-7.460599	2.701274	0.467827
C	-6.429620	-1.375905	1.583166
C	5.684718	1.927560	-3.393784
C	7.302779	1.544383	0.796285
H	-0.259307	-0.375210	1.259541
H	0.895023	-1.544138	-1.763420
H	-2.537966	-3.272084	-0.941951
H	2.306618	-2.925909	2.044712
H	-2.047309	1.278888	0.922814
H	3.042586	-0.451801	-2.171804
H	-4.344395	-1.626456	-1.233158
H	4.479208	-1.841607	1.625022
H	-7.877095	3.352251	-0.295468
H	-7.138575	3.302920	1.317406
H	-8.224469	1.993960	0.790798
H	-6.059250	-1.034031	2.548897
H	-7.481829	-1.634662	1.675292
H	-5.863815	-2.250713	1.268508
H	4.858885	2.626816	-3.264250
H	6.628268	2.440468	-3.208590
H	5.677212	1.547282	-4.411243
H	7.010756	0.783997	1.520684
H	8.383800	1.651309	0.805655
H	6.843738	2.496064	1.062727

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	1.770177
S1	C12	1.770103
S2	P4	1.918165
S3	P5	1.913986
P4	O9	1.592809
P4	O8	1.589822
P4	O6	1.619041
P5	O11	1.592082
P5	O10	1.592147
P5	O7	1.616511
O6	C14	1.384613
O7	C15	1.377770
O8	C24	1.433954
O9	C25	1.430387
O10	C26	1.434446
O11	C27	1.433363
C12	C16	1.392549
C12	C18	1.390478
C13	C19	1.389659
C13	C17	1.392112
C14	C20	1.386951
C14	C22	1.383902
C15	C23	1.383595
C15	C21	1.388742
C16	H28	1.082216
C16	C20	1.384228
C17	C21	1.383947
C17	H29	1.082227
C18	H30	1.082216
C18	C22	1.387390
C19	C23	1.387124
C19	H31	1.082064
C20	H32	1.081728
C21	H33	1.081944
C22	H34	1.082073
C23	H35	1.082223
C24	H36	1.086213
C24	H37	1.089707
C24	H38	1.090000
C25	H39	1.089352
C25	H40	1.087468
C25	H41	1.088317
C26	H44	1.086228
C26	H43	1.089797
C26	H42	1.089834
C27	H45	1.090054
C27	H46	1.086337
C27	H47	1.089682

Solvation input


CPCM Dielectric	-0.03557066Eh
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	-2950.71957827	Eh
Nuclear Repulsion	3282.45227754	Eh
Electronic Energy	-6233.17185581	Eh
One Electron Energy	-10596.84761080	Eh
Two Electron Energy	4363.67575499	Eh
Potential Energy	-5893.28788435	Eh
Kinetic Energy	2942.56830609	Eh
Virial Ratio	2.00277012
Dispersion correction	-0.023475723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33034	1.40251	0.07217
y	2.07824	-2.49675	-0.41851
z	-0.73229	0.27044	-0.46184
μ [Debye]			1.59478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71957827	Eh
Final Single Point Energy	-2950.74305399
CPCM Dielectric	-0.03557066	Eh
Nuclear Repulsion	3282.45227754	Eh
Dispersion correction	-0.023475723	Eh

Report data

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