Terbufos_CONF378_water

Title:	Terbufos_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390986
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_CONF378_water
S	1.737786	-1.319096	-0.800155
S	0.816648	1.464700	0.198167
S	-1.359201	0.822320	-2.360671
P	-1.101164	0.966670	-0.458807
O	-1.536991	-0.395504	0.260549
O	-1.857552	2.147867	0.318005
C	3.069760	-1.728397	0.410141
C	4.436815	-1.489639	-0.215200
C	2.918872	-0.932252	1.696585
C	2.868603	-3.215973	0.682635
C	1.822249	0.466992	-0.958891
C	-1.545587	-0.535102	1.696505
C	-3.129681	2.669969	-0.114285
C	-1.227932	-1.965611	2.046233
C	-4.268545	1.710861	0.129902
H	4.574706	-2.091296	-1.113594
H	4.590407	-0.442489	-0.479969
H	5.221440	-1.760477	0.495549
H	3.652494	-1.283947	2.426115
H	1.926168	-1.048861	2.132157
H	3.102040	0.132283	1.546362
H	2.932892	-3.809316	-0.231248
H	3.647943	-3.570938	1.359689
H	1.903470	-3.413358	1.151916
H	2.842219	0.830381	-0.830073
H	1.515550	0.723794	-1.972222
H	-0.813893	0.135237	2.154267
H	-2.534418	-0.250544	2.059815
H	-3.262049	3.584888	0.460295
H	-3.065345	2.942444	-1.169444
H	-1.941545	-2.658308	1.599467
H	-0.224165	-2.240319	1.720381
H	-1.278936	-2.087202	3.128247
H	-4.195833	0.820269	-0.494947
H	-4.318188	1.403788	1.174690
H	-5.206623	2.209165	-0.116223

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	C11	1.795116
S1	C7	1.845670
S2	C11	1.829054
S2	P4	2.087499
S3	P4	1.924710
P4	O6	1.603367
P4	O5	1.600917
O5	C12	1.442751
O6	C13	1.441450
C7	C8	1.522135
C7	C10	1.525647
C7	C9	1.520379
C8	H18	1.092773
C8	H16	1.090008
C8	H17	1.090970
C9	H21	1.090574
C9	H19	1.092751
C9	H20	1.090313
C10	H23	1.091684
C10	H24	1.091177
C10	H22	1.091499
C11	H25	1.090406
C11	H26	1.089427
C12	C14	1.506509
C12	H28	1.091217
C12	H27	1.092830
C13	C15	1.508816
C13	H30	1.091669
C13	H29	1.088458
C14	H32	1.090501
C14	H33	1.090018
C14	H31	1.090263
C15	H35	1.090110
C15	H36	1.090355
C15	H34	1.090357

Solvation input


CPCM Dielectric	-0.02407059Eh
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	-2042.18793167	Eh
Nuclear Repulsion	1723.49260976	Eh
Electronic Energy	-3765.68054143	Eh
One Electron Energy	-6242.53299726	Eh
Two Electron Energy	2476.85245583	Eh
Potential Energy	-4079.15240960	Eh
Kinetic Energy	2036.96447793	Eh
Virial Ratio	2.00256433
Dispersion correction	-0.018784546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.20844	-7.65207	0.55636
y	-13.09574	13.19087	0.09513
z	15.89612	-13.55836	2.33776
μ [Debye]			6.11286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18793167	Eh
Final Single Point Energy	-2042.20671622
CPCM Dielectric	-0.02407059	Eh
Nuclear Repulsion	1723.49260976	Eh
Dispersion correction	-0.018784546	Eh

Report data

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