Temephos_CONF369_water

Title:	Temephos_CONF369_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392112
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_CONF369_water
S	0.006821	-3.164016	1.059590
S	-3.920240	2.298637	-0.302121
S	6.438775	-0.597149	0.362632
P	-5.364873	1.099409	0.080321
P	5.466379	0.850946	-0.428946
O	-5.099164	-0.467862	-0.218436
O	4.094719	0.466635	-1.193083
O	-6.725180	1.317189	-0.714185
O	-5.873326	1.020280	1.586378
O	4.943730	1.996466	0.544146
O	6.200809	1.684737	-1.567763
C	-1.499361	-2.319429	0.668099
C	1.215695	-2.054946	0.393465
C	-3.893903	-1.069275	0.092560
C	3.159074	-0.380432	-0.629170
C	-2.480083	-2.208470	1.646126
C	2.254794	-2.576999	-0.367510
C	-1.732778	-1.812721	-0.608253
C	1.163262	-0.687157	0.649694
C	-3.688000	-1.587608	1.358468
C	3.239778	-1.739842	-0.871401
C	-2.923741	-1.169590	-0.892750
C	2.130058	0.155754	0.130154
C	-6.733866	1.630097	-2.112093
C	-6.109491	2.210249	2.351239
C	5.789574	2.548413	1.562143
C	6.951484	1.031447	-2.599052
H	-2.305323	-2.593055	2.642476
H	2.297411	-3.636826	-0.581640
H	-0.982213	-1.905432	-1.382273
H	0.364247	-0.270812	1.249011
H	-4.452899	-1.507730	2.119695
H	4.044759	-2.142396	-1.471283
H	-3.105866	-0.766788	-1.880206
H	2.079267	1.220997	0.313250
H	-6.141238	2.520896	-2.318084
H	-7.769648	1.817777	-2.380807
H	-6.354560	0.795467	-2.701275
H	-6.367701	1.886778	3.355678
H	-5.216311	2.833075	2.392537
H	-6.936527	2.784236	1.934578
H	6.605726	3.119835	1.121254
H	5.167408	3.210907	2.157285
H	6.196126	1.764965	2.201275
H	7.726333	0.393238	-2.175044
H	6.300187	0.437461	-3.239993
H	7.415472	1.816591	-3.189401

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	1.770631
S1	C12	1.770643
S2	P4	1.916083
S3	P5	1.915497
P4	O9	1.591538
P4	O8	1.590315
P4	O6	1.617466
P5	O11	1.591069
P5	O7	1.616494
P5	O10	1.591316
O6	C14	1.382415
O7	C15	1.382372
O8	C24	1.432527
O9	C25	1.434159
O10	C26	1.434021
O11	C27	1.433129
C12	C16	1.389483
C12	C18	1.392950
C13	C17	1.389730
C13	C19	1.392569
C14	C20	1.383325
C14	C22	1.386403
C15	C21	1.383179
C15	C23	1.386702
C16	H28	1.082201
C16	C20	1.388265
C17	C21	1.387419
C17	H29	1.082082
C18	C22	1.383094
C18	H30	1.082151
C19	H31	1.082104
C19	C23	1.383877
C20	H32	1.082089
C21	H33	1.081620
C22	H34	1.081891
C23	H35	1.082057
C24	H38	1.089778
C24	H37	1.086405
C24	H36	1.089570
C25	H40	1.089673
C25	H41	1.089521
C25	H39	1.086372
C26	H42	1.089500
C26	H44	1.089755
C26	H43	1.086362
C27	H46	1.089868
C27	H47	1.086392
C27	H45	1.089718

Solvation input


CPCM Dielectric	-0.03463633Eh
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	-2950.72187506	Eh
Nuclear Repulsion	3290.29038571	Eh
Electronic Energy	-6241.01226077	Eh
One Electron Energy	-10612.72004445	Eh
Two Electron Energy	4371.70778369	Eh
Potential Energy	-5893.30464957	Eh
Kinetic Energy	2942.58277451	Eh
Virial Ratio	2.00276597
Dispersion correction	-0.023219071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74344	0.91292	-0.83052
y	9.39628	-8.06952	1.32675
z	-1.73770	1.17892	-0.55878
μ [Debye]			4.22450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72187506	Eh
Final Single Point Energy	-2950.74509413
CPCM Dielectric	-0.03463633	Eh
Nuclear Repulsion	3290.29038571	Eh
Dispersion correction	-0.023219071	Eh

Report data

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