Terbufos_CONF8_water

Title:	Terbufos_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390832
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_CONF8_water
S	2.025014	0.212203	-1.048283
S	-0.073139	-1.636943	0.300500
S	-1.744393	0.381314	-1.885730
P	-1.362476	-0.044505	-0.043219
O	-2.616838	-0.458930	0.864831
O	-0.706610	1.110117	0.843257
C	3.382489	0.050020	0.191107
C	2.858927	-0.387957	1.550398
C	4.439416	-0.920533	-0.315798
C	3.955768	1.461298	0.285375
C	1.171826	-1.365637	-1.017227
C	-3.786821	-1.115343	0.342176
C	-1.180518	2.472288	0.802832
C	-3.545314	-2.563563	-0.007522
C	-0.024809	3.384184	1.126358
H	2.489356	-1.413050	1.537973
H	3.673285	-0.346900	2.278158
H	2.055564	0.257725	1.904522
H	4.043619	-1.931067	-0.427580
H	5.266260	-0.974222	0.396605
H	4.843410	-0.605642	-1.277677
H	3.221104	2.167157	0.676656
H	4.811850	1.461248	0.962743
H	4.301943	1.828955	-0.682122
H	0.670200	-1.470263	-1.978399
H	1.867435	-2.200198	-0.920111
H	-4.528706	-1.028363	1.134274
H	-4.153217	-0.561403	-0.523906
H	-1.584132	2.696623	-0.186486
H	-1.986782	2.578713	1.530642
H	-3.151355	-3.123546	0.840322
H	-4.494745	-3.015965	-0.294823
H	-2.859892	-2.673611	-0.847667
H	0.765634	3.300627	0.380416
H	-0.374728	4.416331	1.133679
H	0.395842	3.167635	2.108543

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	1.845299
S1	C11	1.794010
S2	P4	2.077593
S2	C11	1.833016
S3	P4	1.929256
P4	O6	1.596606
P4	O5	1.603037
O5	C12	1.439759
O6	C13	1.442821
C7	C10	1.526185
C7	C9	1.521848
C7	C8	1.521057
C8	H17	1.092931
C8	H16	1.089749
C8	H18	1.089817
C9	H20	1.092736
C9	H19	1.091022
C9	H21	1.089761
C10	H24	1.091357
C10	H22	1.091361
C10	H23	1.091652
C11	H25	1.089232
C11	H26	1.090777
C12	H27	1.088751
C12	C14	1.509290
C12	H28	1.091418
C13	C15	1.507278
C13	H29	1.091779
C13	H30	1.091373
C14	H33	1.089843
C14	H32	1.090242
C14	H31	1.089782
C15	H35	1.089874
C15	H36	1.090196
C15	H34	1.090051

Solvation input


CPCM Dielectric	-0.01967312Eh
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	-2042.18611479	Eh
Nuclear Repulsion	1733.03749418	Eh
Electronic Energy	-3775.22360896	Eh
One Electron Energy	-6262.07280082	Eh
Two Electron Energy	2486.84919186	Eh
Potential Energy	-4079.16938311	Eh
Kinetic Energy	2036.98326832	Eh
Virial Ratio	2.00255419
Dispersion correction	-0.018212981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.57952	-14.19325	0.38627
y	3.08280	-3.42873	-0.34593
z	8.38927	-7.25486	1.13441
μ [Debye]			3.17039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18611479	Eh
Final Single Point Energy	-2042.20432777
CPCM Dielectric	-0.01967312	Eh
Nuclear Repulsion	1733.03749418	Eh
Dispersion correction	-0.018212981	Eh

Report data

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