Temephos_CONF479_water

Title:	Temephos_CONF479_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392075
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_CONF479_water
S	-0.106649	-3.362822	0.216421
S	-3.612331	2.467616	0.650538
S	6.356616	-0.919394	-0.112123
P	-5.174280	1.431535	0.279873
P	5.445677	0.747241	-0.371627
O	-5.054369	-0.155107	0.619943
O	4.010325	0.675523	-1.112455
O	-5.628970	1.520330	-1.238053
O	-6.519510	1.772165	1.058122
O	5.064467	1.581883	0.929084
O	6.171585	1.847863	-1.262608
C	-1.577389	-2.381114	0.320121
C	1.102610	-2.126909	-0.172104
C	-3.889660	-0.875235	0.495139
C	3.063418	-0.274916	-0.776619
C	-2.304087	-2.356442	1.503647
C	1.112201	-0.887895	0.462739
C	-2.027808	-1.661444	-0.783534
C	2.084595	-2.429936	-1.109004
C	-3.466231	-1.603511	1.593215
C	2.089663	0.043569	0.156779
C	-3.179256	-0.899303	-0.698109
C	3.075960	-1.506632	-1.407074
C	-6.732600	0.764663	-1.765612
C	-6.538798	1.877389	2.487521
C	5.999461	1.734245	2.005215
C	6.773796	1.504736	-2.517237
H	-1.958714	-2.908475	2.367726
H	0.357235	-0.639713	1.197196
H	-1.477081	-1.687632	-1.714660
H	2.077080	-3.383502	-1.620781
H	-4.029872	-1.573622	2.516561
H	2.090721	1.011201	0.641233
H	-3.524479	-0.348088	-1.563408
H	3.833634	-1.738970	-2.143165
H	-7.680006	1.155523	-1.397950
H	-6.650212	-0.292905	-1.517768
H	-6.693061	0.878074	-2.845247
H	-7.545566	2.177747	2.763639
H	-6.308253	0.920236	2.955030
H	-5.830778	2.631150	2.831893
H	5.485164	2.287483	2.785997
H	6.309519	0.764794	2.393920
H	6.876296	2.296417	1.684310
H	6.023925	1.164727	-3.231826
H	7.242082	2.409585	-2.894811
H	7.532786	0.732829	-2.390864

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	1.772213
S1	C12	1.771322
S2	P4	1.910639
S3	P5	1.916983
P4	O6	1.627101
P4	O8	1.587050
P4	O9	1.591020
P5	O11	1.591276
P5	O10	1.591791
P5	O7	1.616850
O6	C14	1.375030
O7	C15	1.383023
O8	C24	1.437828
O9	C25	1.433397
O10	C26	1.433697
O11	C27	1.433349
C12	C16	1.389040
C12	C18	1.392428
C13	C17	1.392219
C13	C19	1.390648
C14	C20	1.383997
C14	C22	1.388918
C15	C21	1.385952
C15	C23	1.383747
C16	C20	1.387626
C16	H28	1.081968
C17	C21	1.384438
C17	H29	1.082125
C18	C22	1.383470
C18	H30	1.082119
C19	C23	1.387134
C19	H31	1.082248
C20	H32	1.082198
C21	H33	1.082131
C22	H34	1.082478
C23	H35	1.081610
C24	H38	1.086295
C24	H36	1.088818
C24	H37	1.089341
C25	H39	1.086295
C25	H41	1.089972
C25	H40	1.089889
C26	H44	1.089889
C26	H43	1.089524
C26	H42	1.086367
C27	H47	1.089897
C27	H46	1.086557
C27	H45	1.090206

Solvation input


CPCM Dielectric	-0.03787779Eh
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	-2950.72180954	Eh
Nuclear Repulsion	3299.02932169	Eh
Electronic Energy	-6249.75113124	Eh
One Electron Energy	-10630.08119147	Eh
Two Electron Energy	4380.33006023	Eh
Potential Energy	-5893.28332954	Eh
Kinetic Energy	2942.56151999	Eh
Virial Ratio	2.00277319
Dispersion correction	-0.023802381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15098	2.46109	-1.68989
y	3.77970	-3.63673	0.14297
z	0.67979	-0.67094	0.00885
μ [Debye]			4.31076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72180954	Eh
Final Single Point Energy	-2950.74561192
CPCM Dielectric	-0.03787779	Eh
Nuclear Repulsion	3299.02932169	Eh
Dispersion correction	-0.023802381	Eh

Report data

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