Terbufos_CONF612_water

Title:	Terbufos_CONF612_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390863
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_CONF612_water
S	2.435503	-1.764506	0.874541
S	0.072471	-1.072988	-0.859210
S	-2.491026	0.483394	-2.255519
P	-1.468923	0.292825	-0.634928
O	-2.288264	-0.102860	0.686242
O	-0.682929	1.588449	-0.120351
C	3.447343	-0.266046	0.479388
C	3.526801	-0.047263	-1.025968
C	2.906345	0.971281	1.177717
C	4.828579	-0.615775	1.027129
C	0.729397	-1.218745	0.852884
C	-3.435408	-0.972297	0.661426
C	-1.403528	2.778293	0.274768
C	-3.081999	-2.408069	0.359339
C	-0.437240	3.932856	0.268402
H	3.910417	-0.929948	-1.537746
H	2.554690	0.195779	-1.452467
H	4.202217	0.784396	-1.241037
H	1.955132	1.300739	0.759465
H	3.613057	1.793465	1.044554
H	2.777501	0.812417	2.249007
H	4.817154	-0.725589	2.111845
H	5.218693	-1.538918	0.594272
H	5.529122	0.182812	0.776257
H	0.157109	-1.985994	1.372375
H	0.602030	-0.282422	1.391349
H	-3.870998	-0.882230	1.655023
H	-4.159848	-0.588896	-0.059734
H	-2.226048	2.956689	-0.421402
H	-1.823747	2.622437	1.268681
H	-2.334395	-2.794509	1.052158
H	-3.980569	-3.016511	0.462762
H	-2.714656	-2.535351	-0.658457
H	-0.019526	4.098243	-0.724228
H	-0.964190	4.838914	0.566016
H	0.380579	3.776087	0.972076

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	1.850770
S1	C11	1.791402
S2	P4	2.071628
S2	C11	1.839582
S3	P4	1.925442
P4	O6	1.600380
P4	O5	1.604175
O5	C12	1.439610
O6	C13	1.446067
C7	C8	1.523245
C7	C10	1.526481
C7	C9	1.520303
C8	H18	1.092748
C8	H17	1.089023
C8	H16	1.090051
C9	H20	1.092319
C9	H21	1.090642
C9	H19	1.090084
C10	H22	1.090320
C10	H23	1.091672
C10	H24	1.091530
C11	H25	1.089062
C11	H26	1.087597
C12	H27	1.088616
C12	H28	1.091733
C12	C14	1.509171
C13	C15	1.505579
C13	H30	1.090293
C13	H29	1.092253
C14	H32	1.090104
C14	H33	1.089518
C14	H31	1.090067
C15	H35	1.089583
C15	H34	1.089565
C15	H36	1.090212

Solvation input


CPCM Dielectric	-0.02051355Eh
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	-2042.18817507	Eh
Nuclear Repulsion	1698.29057004	Eh
Electronic Energy	-3740.47874511	Eh
One Electron Energy	-6191.53753006	Eh
Two Electron Energy	2451.05878495	Eh
Potential Energy	-4079.15787816	Eh
Kinetic Energy	2036.96970310	Eh
Virial Ratio	2.00256188
Dispersion correction	-0.018169844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.64103	-13.54507	0.09596
y	7.97046	-7.14852	0.82194
z	11.70180	-9.45924	2.24256
μ [Debye]			6.07585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18817507	Eh
Final Single Point Energy	-2042.20634491
CPCM Dielectric	-0.02051355	Eh
Nuclear Repulsion	1698.29057004	Eh
Dispersion correction	-0.018169844	Eh

Report data

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