Terbufos_CONF38_water

Title:	Terbufos_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390985
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_CONF38_water
S	1.689757	-1.391303	-0.686849
S	0.458201	1.291901	0.229352
S	-1.764247	0.576080	-2.247757
P	-1.430888	0.618185	-0.353049
O	-1.655808	-0.818793	0.300785
O	-2.354474	1.565820	0.551474
C	3.086457	-1.546116	0.507034
C	4.390025	-1.120600	-0.153993
C	2.833058	-0.739441	1.771291
C	3.123841	-3.034736	0.837320
C	1.523755	0.376433	-0.941665
C	-1.453558	-1.101968	1.701524
C	-2.989108	2.759520	0.047972
C	-1.170846	-2.573261	1.852995
C	-2.020215	3.896428	-0.158363
H	4.376654	-0.070777	-0.451082
H	5.218639	-1.245466	0.547307
H	4.603694	-1.720747	-1.038517
H	1.881054	-1.002048	2.233692
H	2.836056	0.334560	1.583976
H	3.628276	-0.941953	2.492825
H	3.955661	-3.233404	1.515731
H	2.206555	-3.361485	1.329923
H	3.271652	-3.647702	-0.053446
H	2.491868	0.876305	-0.898138
H	1.129665	0.531921	-1.946124
H	-0.619213	-0.511837	2.087071
H	-2.353897	-0.814420	2.246369
H	-3.516915	2.521908	-0.877152
H	-3.731454	3.014266	0.801994
H	-1.988813	-3.183672	1.469808
H	-0.251782	-2.853624	1.338270
H	-1.051132	-2.804843	2.911369
H	-2.582823	4.788556	-0.434987
H	-1.463462	4.121696	0.751084
H	-1.311687	3.690718	-0.960575

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	1.843935
S1	C11	1.793705
S2	C11	1.828871
S2	P4	2.088478
S3	P4	1.924271
P4	O6	1.602868
P4	O5	1.594677
O5	C12	1.443317
O6	C13	1.442634
C7	C8	1.522271
C7	C10	1.525279
C7	C9	1.520948
C8	H16	1.091132
C8	H17	1.092710
C8	H18	1.090052
C9	H20	1.090217
C9	H21	1.092700
C9	H19	1.090453
C10	H22	1.091620
C10	H23	1.091254
C10	H24	1.091348
C11	H25	1.090417
C11	H26	1.090147
C12	H28	1.090940
C12	C14	1.505846
C12	H27	1.092260
C13	H30	1.088358
C13	C15	1.507942
C13	H29	1.091281
C14	H33	1.090008
C14	H32	1.090057
C14	H31	1.090185
C15	H36	1.089896
C15	H34	1.090386
C15	H35	1.089869

Solvation input


CPCM Dielectric	-0.02277899Eh
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	-2042.18802657	Eh
Nuclear Repulsion	1725.37109614	Eh
Electronic Energy	-3767.55912271	Eh
One Electron Energy	-6246.18306130	Eh
Two Electron Energy	2478.62393859	Eh
Potential Energy	-4079.16458188	Eh
Kinetic Energy	2036.97655531	Eh
Virial Ratio	2.00255843
Dispersion correction	-0.018655850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.34042	-15.04837	1.29205
y	-5.97255	6.63162	0.65906
z	14.38637	-12.19898	2.18739
μ [Debye]			6.67115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18802657	Eh
Final Single Point Energy	-2042.20668242
CPCM Dielectric	-0.02277899	Eh
Nuclear Repulsion	1725.37109614	Eh
Dispersion correction	-0.018655850	Eh

Report data

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