Terbufos_CONF28_water

Title:	Terbufos_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391053
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_CONF28_water
S	2.148698	0.163766	-1.105266
S	0.000185	-1.589257	0.294177
S	-1.820335	0.443834	-1.766700
P	-1.322829	-0.004843	0.042361
O	-2.513529	-0.451393	1.018914
O	-0.637835	1.153814	0.901835
C	3.343830	-0.039399	0.289141
C	3.832829	-1.474587	0.396900
C	4.502165	0.883154	-0.083331
C	2.725163	0.422980	1.602680
C	1.143108	-1.319327	-1.105416
C	-3.721296	-1.085493	0.553638
C	-1.180700	2.494808	0.903027
C	-3.515023	-2.527354	0.159810
C	-0.224098	3.435914	0.217863
H	4.630799	-1.526127	1.141098
H	3.048551	-2.158136	0.725251
H	4.234776	-1.839558	-0.549047
H	4.172288	1.915010	-0.219810
H	4.999110	0.559772	-0.998355
H	5.240259	0.880921	0.721297
H	2.388294	1.458329	1.540795
H	1.877146	-0.194114	1.894932
H	3.471775	0.362560	2.398714
H	0.555690	-1.283754	-2.023320
H	1.750202	-2.223502	-1.145896
H	-4.412739	-1.008449	1.390999
H	-4.133329	-0.509065	-0.276637
H	-2.160033	2.518391	0.420328
H	-1.322840	2.762799	1.949669
H	-2.882471	-2.625518	-0.722439
H	-3.077247	-3.109725	0.970409
H	-4.484681	-2.965094	-0.079477
H	-0.609552	4.453471	0.287210
H	0.759399	3.416791	0.689063
H	-0.110127	3.187945	-0.837263

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	1.847698
S1	C11	1.791864
S2	P4	2.079458
S2	C11	1.827018
S3	P4	1.929125
P4	O6	1.596997
P4	O5	1.603381
O5	C12	1.441272
O6	C13	1.446710
C7	C8	1.520032
C7	C9	1.526951
C7	C10	1.523787
C8	H17	1.090938
C8	H16	1.092357
C8	H18	1.090679
C9	H21	1.091886
C9	H20	1.090321
C9	H19	1.091866
C10	H24	1.093046
C10	H22	1.090531
C10	H23	1.088737
C11	H25	1.090355
C11	H26	1.089832
C12	H27	1.088670
C12	C14	1.508845
C12	H28	1.091511
C13	H29	1.092084
C13	H30	1.089717
C13	C15	1.506724
C14	H31	1.090010
C14	H33	1.090464
C14	H32	1.089897
C15	H36	1.089848
C15	H34	1.090324
C15	H35	1.090716

Solvation input


CPCM Dielectric	-0.01904843Eh
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	-2042.18590715	Eh
Nuclear Repulsion	1738.13194188	Eh
Electronic Energy	-3780.31784903	Eh
One Electron Energy	-6272.23688289	Eh
Two Electron Energy	2491.91903386	Eh
Potential Energy	-4079.16525846	Eh
Kinetic Energy	2036.97935131	Eh
Virial Ratio	2.00255602
Dispersion correction	-0.018735819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.15054	-12.96030	0.19024
y	2.55986	-2.94396	-0.38410
z	7.41431	-6.28653	1.12779
μ [Debye]			3.06667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18590715	Eh
Final Single Point Energy	-2042.20464297
CPCM Dielectric	-0.01904843	Eh
Nuclear Repulsion	1738.13194188	Eh
Dispersion correction	-0.018735819	Eh

Report data

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