Terbufos_CONF270_water

Title:	Terbufos_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391062
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_CONF270_water
S	2.707300	-1.394040	0.891543
S	0.024039	-0.132603	1.383495
S	-1.064044	0.336413	-1.816991
P	-1.533175	0.226041	0.055049
O	-2.581884	-0.915808	0.441992
O	-2.210816	1.527005	0.696726
C	3.422926	-0.311752	-0.421747
C	2.766219	1.060578	-0.433657
C	4.892865	-0.189791	-0.031462
C	3.299559	-0.982332	-1.782724
C	0.956188	-1.448177	0.505563
C	-3.802381	-1.103584	-0.312375
C	-1.948553	2.865112	0.225891
C	-4.004048	-2.576552	-0.547096
C	-0.594639	3.378114	0.648727
H	2.824448	1.544419	0.540947
H	3.278810	1.697388	-1.158946
H	1.717804	1.012399	-0.729213
H	5.412437	0.419909	-0.772984
H	5.388026	-1.161651	0.000993
H	5.016967	0.290994	0.939744
H	2.260313	-1.114057	-2.086726
H	3.778286	-0.360048	-2.542578
H	3.783656	-1.958634	-1.793205
H	0.782259	-1.356989	-0.567039
H	0.573791	-2.414073	0.828140
H	-4.616672	-0.675667	0.271798
H	-3.749057	-0.567784	-1.261833
H	-2.056741	2.892395	-0.859395
H	-2.744355	3.469210	0.657338
H	-4.942883	-2.729925	-1.078298
H	-3.201731	-2.994065	-1.154710
H	-4.057656	-3.128810	0.390685
H	-0.509934	4.423992	0.352356
H	-0.463546	3.325875	1.729041
H	0.220348	2.833974	0.170943

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	1.793963
S1	C7	1.846131
S2	P4	2.078054
S2	C11	1.835865
S3	P4	1.933080
P4	O6	1.601079
P4	O5	1.597916
O5	C12	1.447046
O6	C13	1.442566
C7	C9	1.525751
C7	C8	1.521412
C7	C10	1.522221
C8	H17	1.092850
C8	H18	1.090343
C8	H16	1.089654
C9	H21	1.090778
C9	H19	1.091579
C9	H20	1.091215
C10	H23	1.092609
C10	H24	1.089782
C10	H22	1.090780
C11	H26	1.087768
C11	H25	1.090432
C12	H27	1.089698
C12	H28	1.091511
C12	C14	1.505124
C13	C15	1.508325
C13	H29	1.091006
C13	H30	1.088293
C14	H31	1.089546
C14	H32	1.089598
C14	H33	1.089631
C15	H36	1.090215
C15	H35	1.089492
C15	H34	1.090354

Solvation input


CPCM Dielectric	-0.01736136Eh
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	-2042.18708873	Eh
Nuclear Repulsion	1699.90074995	Eh
Electronic Energy	-3742.08783868	Eh
One Electron Energy	-6195.14531845	Eh
Two Electron Energy	2453.05747977	Eh
Potential Energy	-4079.16520410	Eh
Kinetic Energy	2036.97811537	Eh
Virial Ratio	2.00255721
Dispersion correction	-0.017979871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54020	-10.06611	-0.52592
y	3.70099	-3.08438	0.61660
z	-7.70604	7.23130	-0.47473
μ [Debye]			2.38734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18708873	Eh
Final Single Point Energy	-2042.2050686
CPCM Dielectric	-0.01736136	Eh
Nuclear Repulsion	1699.90074995	Eh
Dispersion correction	-0.017979871	Eh

Report data

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