Terbufos_CONF472_water

Title:	Terbufos_CONF472_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390935
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_CONF472_water
S	2.454470	-1.888671	0.286455
S	-0.022101	-0.903997	-1.131717
S	-2.556253	1.060547	-1.974512
P	-1.403654	0.517353	-0.529897
O	-2.118610	-0.060816	0.786279
O	-0.460342	1.639602	0.114445
C	3.399681	-0.306913	0.405824
C	4.853790	-0.768539	0.453244
C	3.173144	0.572731	-0.815283
C	3.049744	0.443837	1.681757
C	0.734920	-1.419682	0.467922
C	-3.320475	-0.854144	0.740051
C	-0.918554	2.984884	0.373133
C	-3.089347	-2.251912	0.220412
C	-1.849901	3.077332	1.556126
H	5.055823	-1.387658	1.328544
H	5.131678	-1.333780	-0.438107
H	5.507011	0.104495	0.505666
H	3.394875	0.040436	-1.740304
H	3.830491	1.444231	-0.760933
H	2.148646	0.937177	-0.873024
H	2.031725	0.835168	1.668100
H	3.165715	-0.183854	2.565560
H	3.716121	1.302729	1.789103
H	0.201491	-2.301219	0.819582
H	0.616506	-0.640697	1.217558
H	-3.671151	-0.879239	1.770267
H	-4.070837	-0.332987	0.142376
H	-0.006690	3.550625	0.554653
H	-1.386851	3.382191	-0.529526
H	-2.825722	-2.261528	-0.836639
H	-2.308112	-2.766461	0.780822
H	-4.012169	-2.821413	0.335340
H	-2.033294	4.130410	1.771348
H	-2.814970	2.609988	1.362432
H	-1.412901	2.627069	2.447224

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	1.791573
S1	C7	1.846519
S2	P4	2.071500
S2	C11	1.843328
S3	P4	1.926255
P4	O6	1.601392
P4	O5	1.605541
O5	C12	1.440828
O6	C13	1.444528
C7	C8	1.526362
C7	C9	1.521905
C7	C10	1.521212
C8	H17	1.091433
C8	H16	1.090998
C8	H18	1.091620
C9	H19	1.090030
C9	H21	1.088922
C9	H20	1.092964
C10	H23	1.090208
C10	H24	1.092372
C10	H22	1.090729
C11	H26	1.087563
C11	H25	1.088723
C12	H27	1.088553
C12	H28	1.091725
C12	C14	1.509040
C13	H29	1.088351
C13	H30	1.091764
C13	C15	1.508452
C14	H33	1.090477
C14	H31	1.089471
C14	H32	1.090481
C15	H35	1.089627
C15	H36	1.089845
C15	H34	1.090379

Solvation input


CPCM Dielectric	-0.02008970Eh
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	-2042.18672990	Eh
Nuclear Repulsion	1710.53348217	Eh
Electronic Energy	-3752.72021207	Eh
One Electron Energy	-6216.06117932	Eh
Two Electron Energy	2463.34096725	Eh
Potential Energy	-4079.15111126	Eh
Kinetic Energy	2036.96438136	Eh
Virial Ratio	2.00256379
Dispersion correction	-0.018773328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.22689	-10.98019	0.24670
y	4.66821	-4.15869	0.50952
z	14.71890	-12.46444	2.25446
μ [Debye]			5.90829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1867299	Eh
Final Single Point Energy	-2042.20550323
CPCM Dielectric	-0.0200897	Eh
Nuclear Repulsion	1710.53348217	Eh
Dispersion correction	-0.018773328	Eh

Report data

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