Terbufos_CONF244_water

Title:	Terbufos_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391084
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_CONF244_water
S	1.744113	-1.336699	-0.754318
S	0.861662	1.485836	0.171555
S	-1.614771	0.198847	-1.772269
P	-1.091760	0.799687	-0.015397
O	-1.234626	-0.244138	1.183300
O	-1.901909	2.044780	0.590108
C	3.230570	-1.600943	0.304954
C	4.500093	-1.303607	-0.479543
C	3.171359	-0.761856	1.572575
C	3.164908	-3.084604	0.655735
C	1.719540	0.431757	-1.054891
C	-2.327030	-1.191327	1.241633
C	-2.196987	3.203454	-0.218500
C	-1.832492	-2.576715	0.913626
C	-3.639088	3.190001	-0.657438
H	4.560277	-0.257244	-0.782156
H	5.375424	-1.509212	0.141362
H	4.569981	-1.921044	-1.375115
H	3.255934	0.305021	1.364156
H	4.007039	-1.030248	2.223784
H	2.245428	-0.927779	2.123346
H	4.031949	-3.352092	1.262963
H	2.269142	-3.324778	1.230873
H	3.179514	-3.715912	-0.234528
H	2.728158	0.840999	-1.120810
H	1.242620	0.590311	-2.020925
H	-2.712553	-1.138131	2.259173
H	-3.131666	-0.894284	0.566706
H	-1.983046	4.067723	0.409204
H	-1.528006	3.251372	-1.081013
H	-2.654928	-3.285278	1.017821
H	-1.462257	-2.634633	-0.109568
H	-1.035417	-2.887630	1.589881
H	-3.851855	2.334182	-1.297660
H	-4.316980	3.166134	0.195995
H	-3.849674	4.096525	-1.225910

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	1.844298
S1	C11	1.793986
S2	C11	1.830630
S2	P4	2.078848
S3	P4	1.929028
P4	O6	1.604130
P4	O5	1.595887
O5	C12	1.447037
O6	C13	1.443414
C7	C8	1.521688
C7	C10	1.525978
C7	C9	1.521327
C8	H16	1.090904
C8	H18	1.090028
C8	H17	1.092703
C9	H19	1.090329
C9	H20	1.092917
C9	H21	1.090058
C10	H22	1.091804
C10	H23	1.091267
C10	H24	1.091481
C11	H25	1.090474
C11	H26	1.088951
C12	H27	1.089424
C12	H28	1.091421
C12	C14	1.507135
C13	H29	1.089378
C13	C15	1.507482
C13	H30	1.092593
C14	H31	1.090559
C14	H32	1.089658
C14	H33	1.090558
C15	H36	1.090547
C15	H34	1.089762
C15	H35	1.090163

Solvation input


CPCM Dielectric	-0.02006623Eh
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	-2042.18692928	Eh
Nuclear Repulsion	1717.30980215	Eh
Electronic Energy	-3759.49673143	Eh
One Electron Energy	-6230.61720513	Eh
Two Electron Energy	2471.12047369	Eh
Potential Energy	-4079.15728799	Eh
Kinetic Energy	2036.97035871	Eh
Virial Ratio	2.00256095
Dispersion correction	-0.017506153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31977	-8.60732	0.71245
y	-9.20048	9.57670	0.37622
z	5.90753	-5.16529	0.74224
μ [Debye]			2.78446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18692928	Eh
Final Single Point Energy	-2042.20443544
CPCM Dielectric	-0.02006623	Eh
Nuclear Repulsion	1717.30980215	Eh
Dispersion correction	-0.017506153	Eh

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