Terbufos_CONF158_water

Title:	Terbufos_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391149
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF158_water
S	1.811550	-1.214371	0.645285
S	0.084892	0.999191	1.629288
S	-0.771287	0.946184	-1.682367
P	-1.265901	0.482879	0.122546
O	-1.552783	-1.059356	0.423699
O	-2.593534	1.166216	0.706582
C	3.254956	-1.377366	-0.488219
C	4.499034	-0.766826	0.142594
C	3.431250	-2.884140	-0.655810
C	2.956530	-0.738709	-1.838398
C	1.654757	0.576774	0.826069
C	-1.931643	-1.996074	-0.605340
C	-3.099106	2.432321	0.233369
C	-3.365010	-1.819575	-1.041745
C	-2.265932	3.607862	0.679285
H	5.359854	-0.918118	-0.513396
H	4.395596	0.309037	0.297497
H	4.724753	-1.228605	1.104952
H	2.545282	-3.348140	-1.094874
H	3.641950	-3.378766	0.294768
H	4.272379	-3.078459	-1.324177
H	2.827443	0.342772	-1.767875
H	3.792431	-0.918240	-2.519316
H	2.055267	-1.158610	-2.287667
H	2.425732	0.991377	1.476288
H	1.702516	1.086191	-0.136230
H	-1.245407	-1.904214	-1.449008
H	-1.778910	-2.975746	-0.155394
H	-3.180576	2.400879	-0.854555
H	-4.105670	2.494007	0.643442
H	-3.523085	-0.868492	-1.551397
H	-3.622678	-2.615532	-1.741589
H	-4.051952	-1.882658	-0.197741
H	-1.274904	3.605216	0.225538
H	-2.768045	4.525135	0.369470
H	-2.155480	3.637869	1.763078

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	C7	1.842504
S1	C11	1.807060
S2	C11	1.813304
S2	P4	2.088418
S3	P4	1.927954
P4	O5	1.597336
P4	O6	1.603327
O5	C12	1.442185
O6	C13	1.443106
C7	C9	1.526281
C7	C8	1.522634
C7	C10	1.523130
C8	H17	1.091868
C8	H16	1.092805
C8	H18	1.091019
C9	H21	1.091775
C9	H19	1.092251
C9	H20	1.092084
C10	H23	1.092983
C10	H22	1.091439
C10	H24	1.091070
C11	H25	1.090451
C11	H26	1.089865
C12	H28	1.088823
C12	C14	1.508689
C12	H27	1.091391
C13	H30	1.088640
C13	H29	1.091423
C13	C15	1.508283
C14	H31	1.090547
C14	H32	1.090744
C14	H33	1.090051
C15	H36	1.089820
C15	H35	1.090639
C15	H34	1.089968

Solvation input


CPCM Dielectric	-0.01908397Eh
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	-2042.18574632	Eh
Nuclear Repulsion	1723.10210437	Eh
Electronic Energy	-3765.28785069	Eh
One Electron Energy	-6242.11301759	Eh
Two Electron Energy	2476.82516690	Eh
Potential Energy	-4079.14372283	Eh
Kinetic Energy	2036.95797651	Eh
Virial Ratio	2.00256646
Dispersion correction	-0.017807205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.30256	-9.92828	0.37428
y	-5.00355	5.18751	0.18396
z	-8.83943	8.36697	-0.47246
μ [Debye]			1.60181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18574632	Eh
Final Single Point Energy	-2042.20355352
CPCM Dielectric	-0.01908397	Eh
Nuclear Repulsion	1723.10210437	Eh
Dispersion correction	-0.017807205	Eh

Report data

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