Temephos_CONF476_water

Title:	Temephos_CONF476_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392078
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_CONF476_water
S	-0.039860	-2.971589	1.093408
S	-4.365703	2.464867	-0.739386
S	6.373211	-0.133327	0.945275
P	-5.536741	1.066039	-0.161832
P	5.664061	0.762958	-0.590937
O	-5.141095	-0.454846	-0.544060
O	4.056346	0.919159	-0.656822
O	-6.979922	1.167961	-0.816508
O	-5.732788	0.909788	1.414891
O	6.108083	2.274321	-0.821614
O	5.940620	0.121086	-2.021378
C	-1.537801	-2.169523	0.593304
C	1.186367	-1.806227	0.570879
C	-3.936824	-1.010167	-0.150146
C	3.149519	-0.027695	-0.234407
C	-2.646942	-2.262132	1.426765
C	2.239272	-2.239620	-0.224179
C	-1.644552	-1.504399	-0.625416
C	1.130822	-0.474269	0.973468
C	-3.854062	-1.688673	1.053436
C	3.230600	-1.354111	-0.624934
C	-2.839553	-0.909039	-0.991410
C	2.106694	0.416851	0.566284
C	-8.014507	0.201557	-0.562550
C	-5.782671	2.051039	2.279077
C	6.312486	3.167729	0.280610
C	7.255088	-0.322233	-2.385190
H	-2.576097	-2.772235	2.378807
H	2.288932	-3.269520	-0.552307
H	-0.796098	-1.439045	-1.293753
H	0.323317	-0.124893	1.603613
H	-4.716311	-1.771547	1.701426
H	4.029609	-1.706476	-1.263618
H	-2.921539	-0.389572	-1.936698
H	2.060564	1.454157	0.871147
H	-8.091812	-0.041227	0.496586
H	-7.838216	-0.707425	-1.135332
H	-8.946092	0.655376	-0.888960
H	-6.639460	2.683362	2.047800
H	-5.883085	1.667932	3.290873
H	-4.867345	2.636699	2.203193
H	7.071606	2.781975	0.959959
H	6.654014	4.107332	-0.144290
H	5.385097	3.335962	0.827627
H	7.948414	0.516339	-2.442443
H	7.630149	-1.058461	-1.674576
H	7.166263	-0.782411	-3.365214

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	1.770519
S1	C12	1.771226
S2	P4	1.913536
S3	P5	1.914724
P4	O8	1.588005
P4	O9	1.596529
P4	O6	1.617320
P5	O11	1.592057
P5	O7	1.616628
P5	O10	1.592038
O6	C14	1.383408
O7	C15	1.377426
O8	C24	1.438331
O9	C25	1.432396
O10	C26	1.433477
O11	C27	1.434126
C12	C16	1.390477
C12	C18	1.392503
C13	C17	1.388724
C13	C19	1.392579
C14	C20	1.384135
C14	C22	1.386346
C15	C23	1.387880
C15	C21	1.385087
C16	H28	1.082408
C16	C20	1.387576
C17	H29	1.082048
C17	C21	1.388331
C18	C22	1.384353
C18	H30	1.082044
C19	H31	1.082225
C19	C23	1.382830
C20	H32	1.081773
C21	H33	1.081894
C22	H34	1.081729
C23	H35	1.082161
C24	H36	1.089353
C24	H38	1.086437
C24	H37	1.088764
C25	H41	1.089301
C25	H39	1.089683
C25	H40	1.086547
C26	H43	1.086294
C26	H44	1.089762
C26	H42	1.089305
C27	H47	1.086324
C27	H46	1.089805
C27	H45	1.089579

Solvation input


CPCM Dielectric	-0.03755390Eh
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	-2950.72122200	Eh
Nuclear Repulsion	3271.50753800	Eh
Electronic Energy	-6222.22876001	Eh
One Electron Energy	-10574.91226179	Eh
Two Electron Energy	4352.68350179	Eh
Potential Energy	-5893.27453030	Eh
Kinetic Energy	2942.55330830	Eh
Virial Ratio	2.00277579
Dispersion correction	-0.023380787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47420	1.60519	-0.86901
y	3.81584	-3.68874	0.12710
z	2.59033	-2.03221	0.55812
μ [Debye]			2.64497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.721222	Eh
Final Single Point Energy	-2950.74460279
CPCM Dielectric	-0.0375539	Eh
Nuclear Repulsion	3271.507538	Eh
Dispersion correction	-0.023380787	Eh

Report data

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