Temephos_CONF467_water

Title:	Temephos_CONF467_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392081
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_CONF467_water
S	0.255782	-3.031896	0.569317
S	-6.094756	-0.674850	1.873583
S	4.244016	2.604758	-0.857755
P	-5.729090	0.577925	0.471848
P	5.542258	1.195576	-0.887590
O	-4.170424	0.865772	0.148205
O	5.049365	-0.230133	-1.472060
O	-6.259240	2.066407	0.665284
O	-6.261477	0.230794	-0.987726
O	6.787683	1.330572	-1.866411
O	6.228727	0.854777	0.511067
C	-1.052298	-1.848617	0.417606
C	1.653601	-2.122622	-0.025741
C	-3.168333	-0.074415	0.241328
C	3.915707	-0.842627	-0.967959
C	-2.190312	-2.187294	-0.303146
C	1.569504	-1.278427	-1.129925
C	-0.980688	-0.611088	1.052740
C	2.880616	-2.324655	0.596640
C	-3.257355	-1.303891	-0.389798
C	2.698102	-0.624477	-1.593297
C	-2.035778	0.278799	0.961470
C	4.019212	-1.690037	0.121396
C	-6.177633	2.711976	1.943075
C	-7.588098	-0.278589	-1.180991
C	7.545880	2.546905	-1.897602
C	5.660272	1.183480	1.783265
H	-2.250996	-3.140281	-0.811829
H	0.624236	-1.121292	-1.632538
H	-0.102593	-0.337732	1.623225
H	2.957367	-2.972716	1.460096
H	-4.127985	-1.575335	-0.971911
H	2.634697	0.032431	-2.450481
H	-1.984625	1.241552	1.453189
H	4.974878	-1.855791	0.601689
H	-6.786897	2.191266	2.680929
H	-6.561529	3.718914	1.805147
H	-5.147552	2.767583	2.295197
H	-7.729946	-1.213240	-0.639148
H	-8.338114	0.445037	-0.862450
H	-7.696685	-0.460950	-2.246351
H	8.007724	2.750612	-0.931521
H	8.324189	2.406795	-2.642295
H	6.919077	3.390098	-2.186868
H	4.867969	0.483968	2.046001
H	6.464276	1.107840	2.510642
H	5.263804	2.198148	1.791545

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	1.770529
S1	C12	1.770378
S2	P4	1.915207
S3	P5	1.916277
P4	O8	1.591872
P4	O6	1.617727
P4	O9	1.591946
P5	O11	1.594875
P5	O10	1.589779
P5	O7	1.617775
O6	C14	1.377247
O7	C15	1.383635
O8	C24	1.433935
O9	C25	1.434136
O10	C26	1.433632
O11	C27	1.431668
C12	C18	1.392839
C12	C16	1.388979
C13	C19	1.390590
C13	C17	1.392465
C14	C22	1.387820
C14	C20	1.384867
C15	C23	1.384020
C15	C21	1.386073
C16	C20	1.387981
C16	H28	1.081954
C17	H29	1.082055
C17	C21	1.384232
C18	H30	1.082233
C18	C22	1.383273
C19	H31	1.082326
C19	C23	1.387443
C20	H32	1.081912
C21	H33	1.081810
C22	H34	1.082265
C23	H35	1.082337
C24	H38	1.090022
C24	H37	1.086427
C24	H36	1.089390
C25	H41	1.086296
C25	H39	1.089627
C25	H40	1.089783
C26	H42	1.090004
C26	H43	1.086261
C26	H44	1.089739
C27	H45	1.089078
C27	H46	1.086840
C27	H47	1.089407

Solvation input


CPCM Dielectric	-0.03655771Eh
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	-2950.72042111	Eh
Nuclear Repulsion	3273.57867765	Eh
Electronic Energy	-6224.29909875	Eh
One Electron Energy	-10578.81412133	Eh
Two Electron Energy	4354.51502257	Eh
Potential Energy	-5893.28558219	Eh
Kinetic Energy	2942.56516109	Eh
Virial Ratio	2.00277148
Dispersion correction	-0.023564784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25859	-0.01388	0.24472
y	7.59612	-6.50204	1.09408
z	3.41762	-2.85433	0.56328
μ [Debye]			3.18910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72042111	Eh
Final Single Point Energy	-2950.74398589
CPCM Dielectric	-0.03655771	Eh
Nuclear Repulsion	3273.57867765	Eh
Dispersion correction	-0.023564784	Eh

Report data

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