Terbufos_CONF341_water

Title:	Terbufos_CONF341_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391009
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_CONF341_water
S	2.857452	0.283217	0.856410
S	-0.124392	0.381016	1.220243
S	-1.073596	0.294573	-2.049005
P	-1.650754	0.352748	-0.207691
O	-2.547165	-0.855588	0.334478
O	-2.689006	1.511628	0.160203
C	3.063606	-1.161199	-0.273617
C	3.306872	-0.683224	-1.698500
C	4.304525	-1.867647	0.263274
C	1.862310	-2.093246	-0.217918
C	1.324623	1.041430	0.315913
C	-2.078659	-2.217540	0.255043
C	-2.606226	2.829814	-0.413739
C	-3.210099	-3.126753	0.657346
C	-1.392135	3.604797	0.038857
H	3.486939	-1.543630	-2.347645
H	2.447278	-0.149807	-2.107608
H	4.175387	-0.027589	-1.759885
H	4.528215	-2.732866	-0.363520
H	4.157171	-2.225289	1.283216
H	5.180767	-1.217138	0.250901
H	1.637131	-2.404004	0.801973
H	0.968377	-1.635450	-0.642671
H	2.076397	-2.989377	-0.805662
H	1.397297	2.107999	0.520398
H	1.165509	0.912590	-0.755076
H	-1.750991	-2.431134	-0.764580
H	-1.221834	-2.344050	0.920027
H	-2.634315	2.751621	-1.502184
H	-3.519984	3.324619	-0.090217
H	-3.552146	-2.918241	1.670915
H	-4.056156	-3.040879	-0.023871
H	-2.860272	-4.158417	0.629144
H	-0.465653	3.204574	-0.373989
H	-1.483835	4.631784	-0.315704
H	-1.310165	3.631986	1.125089

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	1.845480
S1	C11	1.793485
S2	C11	1.831285
S2	P4	2.090353
S3	P4	1.930527
P4	O6	1.598848
P4	O5	1.599242
O5	C12	1.442470
O6	C13	1.440096
C7	C8	1.522475
C7	C10	1.521488
C7	C9	1.525517
C8	H18	1.089928
C8	H17	1.091240
C8	H16	1.092754
C9	H21	1.091382
C9	H20	1.090827
C9	H19	1.091564
C10	H22	1.089704
C10	H23	1.090463
C10	H24	1.092853
C11	H25	1.088423
C11	H26	1.090383
C12	H27	1.092071
C12	H28	1.091951
C12	C14	1.506211
C13	H30	1.088325
C13	H29	1.091611
C13	C15	1.509788
C14	H33	1.089727
C14	H31	1.089860
C14	H32	1.089607
C15	H36	1.089660
C15	H35	1.090332
C15	H34	1.090408

Solvation input


CPCM Dielectric	-0.01870605Eh
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	-2042.18683338	Eh
Nuclear Repulsion	1711.02049212	Eh
Electronic Energy	-3753.20732550	Eh
One Electron Energy	-6217.02369259	Eh
Two Electron Energy	2463.81636709	Eh
Potential Energy	-4079.16419616	Eh
Kinetic Energy	2036.97736278	Eh
Virial Ratio	2.00255745
Dispersion correction	-0.018580727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.38854	-10.02500	0.36354
y	-8.93012	8.73209	-0.19803
z	-3.18233	3.09534	-0.08700
μ [Debye]			1.07522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18683338	Eh
Final Single Point Energy	-2042.20541411
CPCM Dielectric	-0.01870605	Eh
Nuclear Repulsion	1711.02049212	Eh
Dispersion correction	-0.018580727	Eh

Report data

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