Terbufos_CONF591_water

Title:	Terbufos_CONF591_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390873
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_CONF591_water
S	3.204668	0.549064	0.087769
S	0.516798	0.616423	-1.303371
S	-2.616520	-0.200293	-1.916572
P	-1.340607	0.148087	-0.515809
O	-1.033716	-1.050269	0.497232
O	-1.682906	1.318111	0.527571
C	3.245081	-1.220729	0.615783
C	2.556421	-2.121994	-0.399640
C	4.736919	-1.538928	0.668778
C	2.627209	-1.391483	1.995568
C	1.485761	1.043095	0.207008
C	-2.057391	-1.970884	0.936458
C	-2.111848	2.616570	0.066865
C	-3.073705	-1.333036	1.850948
C	-3.598389	2.777237	0.260100
H	1.483660	-1.942280	-0.446072
H	2.965782	-1.985951	-1.400616
H	2.703117	-3.166631	-0.114145
H	4.871250	-2.582841	0.958443
H	5.259113	-0.920927	1.400556
H	5.217434	-1.402132	-0.301618
H	1.555051	-1.192218	1.999362
H	2.757610	-2.425150	2.323884
H	3.100125	-0.742230	2.732539
H	1.016065	0.624138	1.093719
H	1.475449	2.126568	0.309958
H	-2.537647	-2.412242	0.061326
H	-1.510372	-2.757475	1.452293
H	-1.554804	3.342107	0.658212
H	-1.834166	2.764662	-0.979649
H	-2.599348	-0.849750	2.704711
H	-3.695980	-0.602308	1.333660
H	-3.733505	-2.112682	2.232594
H	-3.881913	2.636335	1.303155
H	-3.891747	3.785685	-0.032348
H	-4.157698	2.071412	-0.353415

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	1.847322
S1	C11	1.792464
S2	C11	1.844501
S2	P4	2.071122
S3	P4	1.926515
P4	O6	1.604608
P4	O5	1.598903
O5	C12	1.445117
O6	C13	1.442996
C7	C10	1.521423
C7	C9	1.526316
C7	C8	1.522372
C8	H18	1.092837
C8	H17	1.089971
C8	H16	1.088701
C9	H19	1.091652
C9	H21	1.091456
C9	H20	1.090922
C10	H24	1.090094
C10	H22	1.090525
C10	H23	1.092366
C11	H25	1.087380
C11	H26	1.088402
C12	H27	1.091466
C12	H28	1.088136
C12	C14	1.508654
C13	C15	1.507633
C13	H30	1.092808
C13	H29	1.089217
C14	H32	1.090310
C14	H31	1.089721
C14	H33	1.090338
C15	H34	1.090047
C15	H35	1.090207
C15	H36	1.089686

Solvation input


CPCM Dielectric	-0.02008200Eh
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	-2042.18747935	Eh
Nuclear Repulsion	1704.00651439	Eh
Electronic Energy	-3746.19399374	Eh
One Electron Energy	-6202.98495786	Eh
Two Electron Energy	2456.79096413	Eh
Potential Energy	-4079.14888066	Eh
Kinetic Energy	2036.96140131	Eh
Virial Ratio	2.00256562
Dispersion correction	-0.018607943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.99716	-3.92835	0.06881
y	-7.05048	7.03032	-0.02016
z	17.00460	-14.76461	2.23999
μ [Debye]			5.69652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18747935	Eh
Final Single Point Energy	-2042.20608729
CPCM Dielectric	-0.020082	Eh
Nuclear Repulsion	1704.00651439	Eh
Dispersion correction	-0.018607943	Eh

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