Temephos_CONF571_water

Title:	Temephos_CONF571_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392021
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_CONF571_water
S	-0.084405	-3.125513	-0.195848
S	-6.553816	2.730280	0.337211
S	4.361526	2.261285	-0.750075
P	-5.679278	1.094287	0.806629
P	5.613578	0.810854	-0.741019
O	-4.091628	1.169670	0.538693
O	5.202252	-0.493001	0.124039
O	-6.186137	-0.232731	0.080476
O	-5.712927	0.658611	2.336633
O	5.965298	0.138574	-2.139928
O	7.059423	1.099212	-0.140597
C	-1.259038	-1.824732	0.046554
C	1.460841	-2.266338	-0.112335
C	-3.204242	0.122097	0.394459
C	3.946923	-1.065163	0.021720
C	-2.329868	-2.045691	0.902101
C	2.443852	-2.590408	-1.039820
C	-1.171752	-0.618067	-0.643068
C	1.734658	-1.338883	0.890292
C	-3.312019	-1.079350	1.076477
C	3.696016	-1.996867	-0.970047
C	-2.135926	0.355903	-0.462145
C	2.972960	-0.722678	0.947597
C	-6.499779	-0.233908	-1.318460
C	-6.946126	0.651749	3.068893
C	6.138708	0.929370	-3.323153
C	7.220325	1.910179	1.030514
H	-2.405812	-2.972901	1.455092
H	2.238811	-3.303944	-1.827134
H	-0.349653	-0.428682	-1.320798
H	0.982432	-1.086727	1.626307
H	-4.118683	-1.280250	1.766829
H	4.462702	-2.262516	-1.685415
H	-2.064280	1.296854	-0.991837
H	3.187210	0.001289	1.722492
H	-6.865885	-1.229382	-1.553441
H	-5.615556	-0.025150	-1.920774
H	-7.274399	0.498538	-1.544055
H	-6.695323	0.404589	4.096577
H	-7.421504	1.631876	3.039728
H	-7.631696	-0.098220	2.675225
H	6.975235	1.619284	-3.216548
H	6.349704	0.233324	-4.130069
H	5.232196	1.487167	-3.554955
H	8.288473	1.972752	1.218787
H	6.823485	2.911962	0.868530
H	6.729266	1.459516	1.892867

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	1.770012
S1	C12	1.769337
S2	P4	1.913542
S3	P5	1.916107
P4	O6	1.611864
P4	O9	1.591181
P4	O8	1.595362
P5	O10	1.591419
P5	O11	1.591893
P5	O7	1.617885
O6	C14	1.380459
O7	C15	1.383362
O8	C24	1.433665
O9	C25	1.434236
O10	C26	1.433684
O11	C27	1.433547
C12	C18	1.392565
C12	C16	1.388330
C13	C17	1.389806
C13	C19	1.392986
C14	C22	1.389149
C14	C20	1.385727
C15	C23	1.386776
C15	C21	1.383701
C16	C20	1.388828
C16	H28	1.082259
C17	C21	1.387470
C17	H29	1.082145
C18	H30	1.082142
C18	C22	1.382383
C19	C23	1.384335
C19	H31	1.082194
C20	H32	1.080580
C21	H33	1.081725
C22	H34	1.082172
C23	H35	1.081893
C24	H37	1.090052
C24	H36	1.086378
C24	H38	1.089682
C25	H39	1.086335
C25	H40	1.089717
C25	H41	1.089695
C26	H42	1.089552
C26	H43	1.086330
C26	H44	1.089327
C27	H45	1.086417
C27	H46	1.089628
C27	H47	1.089903

Solvation input


CPCM Dielectric	-0.03527526Eh
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	-2950.72040549	Eh
Nuclear Repulsion	3264.04112152	Eh
Electronic Energy	-6214.76152701	Eh
One Electron Energy	-10559.53313759	Eh
Two Electron Energy	4344.77161058	Eh
Potential Energy	-5893.27242959	Eh
Kinetic Energy	2942.55202410	Eh
Virial Ratio	2.00277595
Dispersion correction	-0.023268896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12685	-0.52455	0.60230
y	-1.49793	0.22191	-1.27601
z	-1.32746	1.19989	-0.12757
μ [Debye]			3.60116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72040549	Eh
Final Single Point Energy	-2950.74367439
CPCM Dielectric	-0.03527526	Eh
Nuclear Repulsion	3264.04112152	Eh
Dispersion correction	-0.023268896	Eh

Report data

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