Terbufos_CONF533_water

Title:	Terbufos_CONF533_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390904
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_CONF533_water
S	3.022540	0.783676	0.498837
S	0.449891	0.485067	-1.036926
S	-2.664260	-0.178580	-1.992953
P	-1.495974	0.026402	-0.476658
O	-1.280796	-1.258340	0.451460
O	-1.921005	1.125373	0.613275
C	3.447211	-1.019397	0.424216
C	3.506463	-1.485298	-1.024959
C	4.835429	-1.100994	1.054638
C	2.461431	-1.856792	1.221140
C	1.233952	0.862213	0.583743
C	-2.367093	-2.141430	0.806081
C	-2.618389	2.334894	0.261269
C	-3.370180	-1.514365	1.743478
C	-1.750616	3.323985	-0.478557
H	4.223225	-0.900131	-1.601719
H	3.820459	-2.531356	-1.064628
H	2.536042	-1.410891	-1.514634
H	4.817255	-0.816344	2.107112
H	5.556642	-0.461787	0.541160
H	5.203899	-2.126838	0.988037
H	1.469762	-1.872201	0.768295
H	2.815095	-2.889581	1.249506
H	2.367059	-1.510281	2.251223
H	0.841746	0.205262	1.356662
H	0.992191	1.889161	0.854021
H	-2.851135	-2.493715	-0.106879
H	-1.879052	-2.992624	1.276926
H	-3.505045	2.079973	-0.322328
H	-2.951511	2.748194	1.211659
H	-4.066381	-2.287526	2.068785
H	-2.889945	-1.103522	2.631258
H	-3.954967	-0.730054	1.263475
H	-0.840855	3.557603	0.075439
H	-1.472977	2.966947	-1.470341
H	-2.310562	4.250555	-0.607888

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	C11	1.792324
S1	C7	1.853911
S2	C11	1.839445
S2	P4	2.076214
S3	P4	1.925113
P4	O6	1.605099
P4	O5	1.599458
O5	C12	1.444176
O6	C13	1.439859
C7	C9	1.526840
C7	C8	1.523379
C7	C10	1.519237
C8	H17	1.092888
C8	H18	1.089511
C8	H16	1.090330
C9	H19	1.090439
C9	H20	1.091968
C9	H21	1.092045
C10	H23	1.092033
C10	H24	1.090893
C10	H22	1.090281
C11	H26	1.089092
C11	H25	1.087573
C12	H27	1.091741
C12	H28	1.088306
C12	C14	1.509340
C13	H30	1.088590
C13	C15	1.509528
C13	H29	1.091663
C14	H33	1.089735
C14	H32	1.089757
C14	H31	1.090091
C15	H34	1.090483
C15	H35	1.090044
C15	H36	1.090320

Solvation input


CPCM Dielectric	-0.01941865Eh
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	-2042.18643993	Eh
Nuclear Repulsion	1701.28403728	Eh
Electronic Energy	-3743.47047721	Eh
One Electron Energy	-6197.62353945	Eh
Two Electron Energy	2454.15306224	Eh
Potential Energy	-4079.15074443	Eh
Kinetic Energy	2036.96430450	Eh
Virial Ratio	2.00256369
Dispersion correction	-0.018240003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63667	-8.72019	-0.08352
y	-5.82652	5.56874	-0.25778
z	12.49034	-10.43184	2.05849
μ [Debye]			5.27740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18643993	Eh
Final Single Point Energy	-2042.20467993
CPCM Dielectric	-0.01941865	Eh
Nuclear Repulsion	1701.28403728	Eh
Dispersion correction	-0.018240003	Eh

Report data

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