Terbufos_CONF399_water

Title:	Terbufos_CONF399_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390973
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_CONF399_water
S	3.151796	0.003749	0.313803
S	0.409904	0.979544	1.202474
S	-1.222205	0.579164	-1.779957
P	-1.335313	0.551812	0.147768
O	-1.778290	-0.824959	0.824233
O	-2.408151	1.549565	0.798563
C	2.802913	-1.621040	-0.486270
C	3.971273	-2.496079	-0.043081
C	1.486083	-2.213334	-0.008193
C	2.801539	-1.474500	-2.000867
C	1.728093	1.021308	-0.074529
C	-2.936349	-1.549327	0.343811
C	-2.448081	2.938289	0.407753
C	-2.502269	-2.781729	-0.405522
C	-3.628156	3.197256	-0.492126
H	3.871005	-3.486343	-0.490938
H	4.930520	-2.085225	-0.362334
H	3.996307	-2.621795	1.040028
H	1.389351	-3.233492	-0.387255
H	0.633412	-1.653709	-0.388879
H	1.422210	-2.248469	1.078410
H	2.671845	-2.455096	-2.465044
H	1.982122	-0.844719	-2.350577
H	3.737260	-1.050834	-2.364707
H	2.074321	2.051428	-0.124588
H	1.295690	0.777424	-1.045246
H	-3.514835	-1.806798	1.229665
H	-3.561768	-0.911604	-0.283216
H	-2.522889	3.507887	1.332925
H	-1.514110	3.227884	-0.079921
H	-1.955267	-2.523932	-1.311587
H	-1.874778	-3.423835	0.212101
H	-3.383861	-3.353706	-0.695444
H	-3.671470	4.259893	-0.730774
H	-3.543123	2.645281	-1.427568
H	-4.565681	2.924932	-0.007551

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	1.844390
S1	C11	1.792528
S2	C11	1.835784
S2	P4	2.083541
S3	P4	1.931234
P4	O5	1.596663
P4	O6	1.603130
O5	C12	1.447969
O6	C13	1.443219
C7	C10	1.521670
C7	C8	1.525508
C7	C9	1.520990
C8	H18	1.090668
C8	H16	1.091445
C8	H17	1.091274
C9	H20	1.088646
C9	H21	1.089046
C9	H19	1.092597
C10	H24	1.089700
C10	H23	1.091039
C10	H22	1.092634
C11	H25	1.087900
C11	H26	1.090295
C12	H27	1.088887
C12	C14	1.506234
C12	H28	1.091331
C13	H29	1.089028
C13	H30	1.092700
C13	C15	1.506460
C14	H31	1.089323
C14	H33	1.090145
C14	H32	1.089726
C15	H36	1.089920
C15	H35	1.089476
C15	H34	1.089966

Solvation input


CPCM Dielectric	-0.01746812Eh
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	-2042.18525104	Eh
Nuclear Repulsion	1710.27618741	Eh
Electronic Energy	-3752.46143846	Eh
One Electron Energy	-6215.94260269	Eh
Two Electron Energy	2463.48116423	Eh
Potential Energy	-4079.17185817	Eh
Kinetic Energy	2036.98660713	Eh
Virial Ratio	2.00255212
Dispersion correction	-0.018704064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39917	-1.21448	-0.81531
y	-12.49874	12.31908	-0.17966
z	-7.77888	7.52743	-0.25145
μ [Debye]			2.21622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18525104	Eh
Final Single Point Energy	-2042.20395511
CPCM Dielectric	-0.01746812	Eh
Nuclear Repulsion	1710.27618741	Eh
Dispersion correction	-0.018704064	Eh

Report data

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