Temephos_CONF111_water

Title:	Temephos_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392233
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_CONF111_water
S	0.144895	-3.291042	0.379270
S	-4.776854	1.148103	2.510373
S	3.870057	2.322087	-1.077732
P	-5.516826	0.824479	0.773741
P	5.350824	1.107303	-1.043093
O	-4.483601	0.321631	-0.362070
O	5.161597	-0.220642	-0.137412
O	-6.197880	2.055438	0.027304
O	-6.648204	-0.288156	0.639963
O	5.804171	0.458984	-2.423439
O	6.734073	1.645658	-0.468450
C	-1.184105	-2.137563	0.194964
C	1.594737	-2.296692	0.189730
C	-3.402961	-0.503640	-0.126161
C	3.956470	-0.889548	-0.055980
C	-2.429147	-2.535374	0.675829
C	2.454892	-2.558698	-0.869376
C	-1.061011	-0.909273	-0.446012
C	1.926028	-1.322597	1.128609
C	-3.542480	-1.728462	0.507181
C	3.646091	-1.857779	-0.993631
C	-2.167175	-0.086096	-0.590201
C	3.100779	-0.603218	0.997327
C	-5.624230	3.367424	0.100991
C	-7.706227	-0.371490	1.603136
C	5.904352	1.248671	-3.616618
C	6.765795	2.411754	0.743627
H	-2.544340	-3.483726	1.185587
H	2.201564	-3.311774	-1.603201
H	-0.107671	-0.577567	-0.834679
H	1.266112	-1.120260	1.961617
H	-4.503797	-2.070925	0.866460
H	4.323616	-2.071778	-1.809317
H	-2.067088	0.872662	-1.082342
H	3.362775	0.156496	1.721494
H	-6.245313	4.009755	-0.516692
H	-4.605036	3.377325	-0.284598
H	-5.629746	3.736586	1.125557
H	-8.333516	-1.204162	1.300318
H	-7.310814	-0.561524	2.599699
H	-8.302570	0.540402	1.615318
H	6.642474	2.041953	-3.503316
H	6.223658	0.573725	-4.405667
H	4.939633	1.681011	-3.879370
H	6.294156	3.383138	0.599921
H	6.273530	1.885377	1.561484
H	7.813902	2.552436	0.992396

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	1.768247
S1	C12	1.769385
S2	P4	1.915250
S3	P5	1.915612
P4	O9	1.592441
P4	O8	1.592565
P4	O6	1.615697
P5	O10	1.590973
P5	O11	1.591672
P5	O7	1.618488
O6	C14	1.380039
O7	C15	1.380724
O8	C24	1.433810
O9	C25	1.433199
O10	C26	1.434335
O11	C27	1.434238
C12	C16	1.392700
C12	C18	1.390934
C13	C19	1.392878
C13	C17	1.389323
C14	C20	1.385921
C14	C22	1.384501
C15	C23	1.386956
C15	C21	1.383111
C16	H28	1.082818
C16	C20	1.385301
C17	C21	1.387689
C17	H29	1.081572
C18	H30	1.081641
C18	C22	1.386366
C19	C23	1.383756
C19	H31	1.081819
C20	H32	1.081893
C21	H33	1.081748
C22	H34	1.082329
C23	H35	1.081769
C24	H38	1.089058
C24	H36	1.086216
C24	H37	1.089740
C25	H40	1.088854
C25	H39	1.085603
C25	H41	1.089642
C26	H42	1.089476
C26	H43	1.086327
C26	H44	1.089330
C27	H47	1.086373
C27	H45	1.089349
C27	H46	1.090086

Solvation input


CPCM Dielectric	-0.03580303Eh
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	-2950.72186428	Eh
Nuclear Repulsion	3279.10857704	Eh
Electronic Energy	-6229.83044133	Eh
One Electron Energy	-10590.24721187	Eh
Two Electron Energy	4360.41677055	Eh
Potential Energy	-5893.28924146	Eh
Kinetic Energy	2942.56737718	Eh
Virial Ratio	2.00277122
Dispersion correction	-0.023169762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21725	0.71868	0.50143
y	7.72029	-6.90092	0.81936
z	-1.98706	1.41142	-0.57564
μ [Debye]			2.84653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72186428	Eh
Final Single Point Energy	-2950.74503404
CPCM Dielectric	-0.03580303	Eh
Nuclear Repulsion	3279.10857704	Eh
Dispersion correction	-0.023169762	Eh

Report data

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