Terbufos_CONF132_water

Title:	Terbufos_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391165
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_CONF132_water
S	2.001170	-0.920878	-0.962958
S	0.468303	1.133450	0.742347
S	-1.374117	1.194291	-2.109191
P	-1.266791	0.589583	-0.284974
O	-1.445382	-0.988431	-0.193006
O	-2.363159	1.123337	0.755226
C	3.297204	-1.475625	0.225832
C	3.414931	-2.974300	-0.030145
C	4.617605	-0.784656	-0.083633
C	2.880162	-1.223312	1.666237
C	1.725788	0.801634	-0.541893
C	-1.298118	-1.762729	1.017018
C	-2.684274	2.529386	0.850165
C	-2.643768	-2.170980	1.560566
C	-3.987562	2.822627	0.155151
H	3.679984	-3.191788	-1.066182
H	4.200854	-3.388454	0.604308
H	2.487111	-3.498299	0.203479
H	5.393839	-1.145216	0.595912
H	4.554837	0.296863	0.045005
H	4.943798	-0.987005	-1.104268
H	2.820674	-0.159749	1.898932
H	1.915022	-1.676255	1.893284
H	3.624689	-1.657294	2.338038
H	2.639084	1.281004	-0.187772
H	1.421587	1.320851	-1.450644
H	-0.709446	-2.634952	0.735239
H	-0.722809	-1.207528	1.760323
H	-2.744564	2.748117	1.914921
H	-1.875744	3.134936	0.435167
H	-3.221139	-2.729695	0.824040
H	-2.493111	-2.819602	2.424299
H	-3.230836	-1.313358	1.887493
H	-4.802941	2.229469	0.568405
H	-4.237180	3.874842	0.294281
H	-3.920170	2.630682	-0.915123

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	1.794486
S1	C7	1.844091
S2	C11	1.827743
S2	P4	2.088476
S3	P4	1.924827
P4	O6	1.602789
P4	O5	1.590749
O5	C12	1.444085
O6	C13	1.445373
C7	C8	1.524930
C7	C10	1.520642
C7	C9	1.522060
C8	H17	1.091663
C8	H16	1.091296
C8	H18	1.090874
C9	H19	1.092851
C9	H20	1.090950
C9	H21	1.090432
C10	H24	1.092693
C10	H23	1.090047
C10	H22	1.090345
C11	H25	1.090553
C11	H26	1.089933
C12	H28	1.091664
C12	C14	1.507610
C12	H27	1.089361
C13	H30	1.092078
C13	H29	1.088661
C13	C15	1.505853
C14	H32	1.090616
C14	H33	1.089516
C14	H31	1.089950
C15	H36	1.089436
C15	H35	1.090331
C15	H34	1.089706

Solvation input


CPCM Dielectric	-0.02345746Eh
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	-2042.18775392	Eh
Nuclear Repulsion	1714.43356546	Eh
Electronic Energy	-3756.62131938	Eh
One Electron Energy	-6224.34341275	Eh
Two Electron Energy	2467.72209337	Eh
Potential Energy	-4079.16731636	Eh
Kinetic Energy	2036.97956244	Eh
Virial Ratio	2.00255682
Dispersion correction	-0.017824598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.60256	-8.48166	1.12089
y	-9.27606	9.21189	-0.06417
z	13.36670	-10.80235	2.56435
μ [Debye]			7.11540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18775392	Eh
Final Single Point Energy	-2042.20557852
CPCM Dielectric	-0.02345746	Eh
Nuclear Repulsion	1714.43356546	Eh
Dispersion correction	-0.017824598	Eh

Report data

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