Terbufos_CONF409_water

Title:	Terbufos_CONF409_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390969
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_CONF409_water
S	1.869743	0.194782	1.206926
S	0.449432	0.398611	-1.578145
S	-2.826441	-0.035562	-1.778300
P	-1.329667	0.070109	-0.564609
O	-1.022087	-1.247514	0.287047
O	-1.418501	1.198342	0.573070
C	3.182041	-1.029403	0.783606
C	2.764662	-1.921130	-0.375856
C	4.491259	-0.318654	0.473514
C	3.324054	-1.861310	2.054685
C	1.581307	1.101303	-0.309455
C	-2.075622	-2.057088	0.851308
C	-2.166064	2.418910	0.392378
C	-2.712562	-1.431162	2.067147
C	-1.524388	3.369498	-0.588494
H	2.702632	-1.370746	-1.314122
H	3.507359	-2.711392	-0.510564
H	1.798335	-2.391812	-0.195740
H	4.410342	0.327350	-0.402000
H	5.270760	-1.053993	0.259615
H	4.824060	0.289272	1.314855
H	2.402804	-2.395650	2.291443
H	4.113387	-2.603112	1.918811
H	3.594362	-1.246790	2.915079
H	1.206553	2.083444	-0.029198
H	2.511640	1.263175	-0.856226
H	-2.821700	-2.268104	0.082575
H	-1.589492	-2.995756	1.110485
H	-3.184172	2.172426	0.086466
H	-2.212415	2.861335	1.385865
H	-1.966838	-1.161981	2.814983
H	-3.297341	-0.545205	1.819475
H	-3.391148	-2.155192	2.519093
H	-2.102597	4.293812	-0.606227
H	-0.504120	3.621976	-0.299647
H	-1.513854	2.969175	-1.602164

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	1.843897
S1	C11	1.790080
S2	C11	1.839699
S2	P4	2.073731
S3	P4	1.929908
P4	O6	1.604716
P4	O5	1.598766
O5	C12	1.443515
O6	C13	1.442666
C7	C9	1.521635
C7	C8	1.521096
C7	C10	1.525739
C8	H17	1.092822
C8	H16	1.089547
C8	H18	1.089849
C9	H20	1.092748
C9	H21	1.090039
C9	H19	1.091052
C10	H23	1.091686
C10	H24	1.091320
C10	H22	1.090997
C11	H26	1.091183
C11	H25	1.087927
C12	H28	1.088390
C12	H27	1.091838
C12	C14	1.508556
C13	H29	1.091275
C13	H30	1.088533
C13	C15	1.509131
C14	H31	1.089872
C14	H32	1.090059
C14	H33	1.090391
C15	H36	1.089907
C15	H34	1.090411
C15	H35	1.090011

Solvation input


CPCM Dielectric	-0.02255697Eh
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	-2042.18470340	Eh
Nuclear Repulsion	1735.61259483	Eh
Electronic Energy	-3777.79729823	Eh
One Electron Energy	-6266.90601172	Eh
Two Electron Energy	2489.10871349	Eh
Potential Energy	-4079.15409109	Eh
Kinetic Energy	2036.96938769	Eh
Virial Ratio	2.00256033
Dispersion correction	-0.018689254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08595	-12.81818	1.26777
y	-2.61553	3.04278	0.42725
z	12.21033	-10.95314	1.25719
μ [Debye]			4.66634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1847034	Eh
Final Single Point Energy	-2042.20339265
CPCM Dielectric	-0.02255697	Eh
Nuclear Repulsion	1735.61259483	Eh
Dispersion correction	-0.018689254	Eh

Report data

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