Temephos_CONF120_water

Title:	Temephos_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392227
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_CONF120_water
S	0.160539	-3.705212	0.312018
S	-4.430704	1.094986	2.828706
S	3.297222	2.249572	-1.268192
P	-4.898453	1.165931	0.972960
P	4.867938	1.178988	-1.035228
O	-4.563837	-0.145479	0.087336
O	4.734541	-0.386124	-1.431292
O	-4.212957	2.287233	0.075211
O	-6.438028	1.361912	0.619769
O	6.155837	1.574891	-1.882037
O	5.460919	1.056528	0.436846
C	-1.205701	-2.581622	0.234318
C	1.507747	-2.682490	-0.209467
C	-3.426282	-0.915916	0.176626
C	3.653449	-1.138568	-1.010504
C	-1.078969	-1.229730	0.535569
C	2.619365	-2.554659	0.613265
C	-2.457557	-3.091349	-0.095378
C	1.484465	-2.044572	-1.447836
C	-2.180273	-0.390418	0.489710
C	3.703110	-1.785116	0.211360
C	-3.569649	-2.264513	-0.107435
C	2.549860	-1.256046	-1.843358
C	-4.093886	3.640154	0.534958
C	-7.459328	0.691191	1.371480
C	6.036771	2.048550	-3.230765
C	5.438374	2.168608	1.343624
H	-0.117473	-0.809869	0.799980
H	2.644826	-3.044471	1.577634
H	-2.576461	-4.136849	-0.349832
H	0.628345	-2.148879	-2.101414
H	-2.041608	0.661741	0.698019
H	4.570929	-1.692793	0.850651
H	-4.541696	-2.667158	-0.360908
H	2.530969	-0.751284	-2.799905
H	-5.074335	4.098774	0.659945
H	-3.541506	4.177491	-0.230813
H	-3.545225	3.686502	1.475065
H	-7.336309	-0.390879	1.329282
H	-7.454824	1.019267	2.410039
H	-8.406003	0.960572	0.911581
H	7.045902	2.262475	-3.571522
H	5.592319	1.292037	-3.877040
H	5.440727	2.959448	-3.271725
H	5.881343	1.816705	2.270930
H	6.024217	3.002692	0.958879
H	4.416635	2.495613	1.531671

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	1.769993
S1	C12	1.770622
S2	P4	1.915102
S3	P5	1.915090
P4	O8	1.591595
P4	O9	1.591679
P4	O6	1.617434
P5	O11	1.591736
P5	O10	1.591386
P5	O7	1.619950
O6	C14	1.376800
O7	C15	1.382749
O8	C24	1.433855
O9	C25	1.434570
O10	C26	1.434433
O11	C27	1.435088
C12	C16	1.390836
C12	C18	1.391282
C13	C17	1.388857
C13	C19	1.393212
C14	C20	1.388059
C14	C22	1.385626
C15	C21	1.383272
C15	C23	1.387572
C16	H28	1.081976
C16	C20	1.385431
C17	H29	1.081930
C17	C21	1.388606
C18	C22	1.385840
C18	H30	1.082569
C19	H31	1.082121
C19	C23	1.383213
C20	H32	1.081508
C21	H33	1.081816
C22	H34	1.082242
C23	H35	1.081723
C24	H37	1.086398
C24	H36	1.089603
C24	H38	1.089485
C25	H41	1.086401
C25	H40	1.089155
C25	H39	1.089858
C26	H42	1.086381
C26	H44	1.089349
C26	H43	1.089734
C27	H46	1.089466
C27	H45	1.086257
C27	H47	1.089149

Solvation input


CPCM Dielectric	-0.03484132Eh
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	-2950.72069925	Eh
Nuclear Repulsion	3321.20362779	Eh
Electronic Energy	-6271.92432704	Eh
One Electron Energy	-10674.47511002	Eh
Two Electron Energy	4402.55078297	Eh
Potential Energy	-5893.27494746	Eh
Kinetic Energy	2942.55424820	Eh
Virial Ratio	2.00277529
Dispersion correction	-0.023177254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04192	0.23564	0.27756
y	9.81300	-8.65621	1.15679
z	-0.84308	0.25943	-0.58365
μ [Debye]			3.36810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72069925	Eh
Final Single Point Energy	-2950.74387651
CPCM Dielectric	-0.03484132	Eh
Nuclear Repulsion	3321.20362779	Eh
Dispersion correction	-0.023177254	Eh

Report data

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