Terbufos_CONF163_water

Title:	Terbufos_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391143
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_CONF163_water
S	2.110760	0.401564	-0.783528
S	-0.206839	-1.625438	-0.316852
S	-1.524835	0.963034	-2.099554
P	-1.389709	0.090009	-0.389423
O	-2.801758	-0.462539	0.116651
O	-0.829137	0.974620	0.822631
C	3.260689	-0.164214	0.541383
C	2.517431	-0.855010	1.674891
C	4.329894	-1.078143	-0.040536
C	3.892837	1.130221	1.045765
C	1.237064	-1.075054	-1.303844
C	-3.019728	-1.063249	1.415352
C	-0.672763	2.404138	0.759328
C	-3.283897	-2.541475	1.278644
C	-1.976742	3.123855	0.995619
H	2.093588	-1.810289	1.367204
H	3.214467	-1.055722	2.492018
H	1.708903	-0.235786	2.063000
H	3.908471	-1.995691	-0.453669
H	5.030472	-1.371469	0.745053
H	4.896347	-0.579671	-0.827422
H	3.148654	1.800994	1.477958
H	4.622555	0.896973	1.823402
H	4.416140	1.665792	0.251886
H	0.889789	-0.889492	-2.319307
H	1.896062	-1.942801	-1.340723
H	-2.175191	-0.875935	2.080693
H	-3.884931	-0.552577	1.836440
H	0.053086	2.641195	1.535773
H	-0.236979	2.681459	-0.201168
H	-4.117678	-2.738543	0.605423
H	-2.410386	-3.084474	0.917406
H	-3.541633	-2.945560	2.257767
H	-1.793417	4.198753	1.011763
H	-2.697756	2.922173	0.203040
H	-2.421428	2.846467	1.951328

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	1.843321
S1	C11	1.792895
S2	P4	2.084996
S2	C11	1.833557
S3	P4	1.924832
P4	O6	1.601828
P4	O5	1.598531
O5	C12	1.447407
O6	C13	1.439438
C7	C8	1.521339
C7	C10	1.526294
C7	C9	1.522201
C8	H18	1.089855
C8	H17	1.092630
C8	H16	1.089437
C9	H20	1.092703
C9	H19	1.090949
C9	H21	1.090199
C10	H22	1.091117
C10	H23	1.091610
C10	H24	1.091296
C11	H26	1.090240
C11	H25	1.089127
C12	C14	1.507855
C12	H27	1.091333
C12	H28	1.089347
C13	H29	1.088999
C13	H30	1.090581
C13	C15	1.508041
C14	H33	1.090135
C14	H32	1.090120
C14	H31	1.089611
C15	H34	1.090539
C15	H36	1.089986
C15	H35	1.090284

Solvation input


CPCM Dielectric	-0.02206569Eh
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	-2042.18434900	Eh
Nuclear Repulsion	1737.48607007	Eh
Electronic Energy	-3779.67041907	Eh
One Electron Energy	-6270.54517243	Eh
Two Electron Energy	2490.87475336	Eh
Potential Energy	-4079.15945115	Eh
Kinetic Energy	2036.97510215	Eh
Virial Ratio	2.00255734
Dispersion correction	-0.018345388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.04896	-11.92783	1.12113
y	-0.51282	-0.11929	-0.63211
z	17.21180	-14.85374	2.35806
μ [Debye]			6.82837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.184349	Eh
Final Single Point Energy	-2042.20269439
CPCM Dielectric	-0.02206569	Eh
Nuclear Repulsion	1737.48607007	Eh
Dispersion correction	-0.018345388	Eh

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