Terbufos_CONF521_water

Title:	Terbufos_CONF521_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390912
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_CONF521_water
S	1.556286	-1.571073	0.229117
S	-0.174035	0.266079	1.826349
S	0.021270	1.990227	-1.130725
P	-1.078080	0.961565	0.066076
O	-1.731235	-0.283553	-0.695208
O	-2.283702	1.725150	0.798769
C	3.199324	-1.444834	-0.600954
C	3.185295	-0.330213	-1.636596
C	4.302389	-1.220128	0.423230
C	3.381818	-2.795048	-1.286731
C	1.504397	-0.064442	1.225593
C	-2.683735	-1.175862	-0.072924
C	-3.030837	2.768522	0.135310
C	-2.108390	-2.563275	0.051006
C	-3.817173	2.277648	-1.055723
H	4.149378	-0.292918	-2.149350
H	2.410405	-0.491614	-2.385199
H	3.018014	0.648592	-1.187087
H	5.272760	-1.222818	-0.076897
H	4.312274	-2.003823	1.179501
H	4.205264	-0.259226	0.928789
H	2.582447	-2.999713	-2.000885
H	4.323734	-2.797805	-1.838373
H	3.414939	-3.613847	-0.567018
H	2.105528	-0.158535	2.129869
H	1.855762	0.802344	0.665511
H	-2.998573	-0.799666	0.902046
H	-3.561754	-1.172383	-0.718313
H	-3.694736	3.157625	0.903940
H	-2.343283	3.565864	-0.151546
H	-1.273548	-2.592193	0.749746
H	-2.883485	-3.233503	0.422879
H	-1.769638	-2.945640	-0.911431
H	-3.172638	1.965028	-1.877017
H	-4.477719	1.452364	-0.791268
H	-4.436657	3.095732	-1.423259

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	1.845136
S1	C11	1.807095
S2	P4	2.097513
S2	C11	1.813087
S3	P4	1.923291
P4	O6	1.604190
P4	O5	1.598901
O5	C12	1.445928
O6	C13	1.444650
C7	C9	1.521906
C7	C10	1.525343
C7	C8	1.521555
C8	H16	1.092595
C8	H18	1.090000
C8	H17	1.089455
C9	H21	1.090117
C9	H20	1.089138
C9	H19	1.091675
C10	H24	1.090649
C10	H23	1.091569
C10	H22	1.091283
C11	H26	1.090168
C11	H25	1.089921
C12	C14	1.507082
C12	H28	1.089705
C12	H27	1.091427
C13	H30	1.091225
C13	H29	1.087637
C13	C15	1.509252
C14	H31	1.089052
C14	H32	1.090077
C14	H33	1.089606
C15	H34	1.089808
C15	H36	1.090002
C15	H35	1.089656

Solvation input


CPCM Dielectric	-0.02130898Eh
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	-2042.18596768	Eh
Nuclear Repulsion	1722.17705876	Eh
Electronic Energy	-3764.36302645	Eh
One Electron Energy	-6240.26124684	Eh
Two Electron Energy	2475.89822039	Eh
Potential Energy	-4079.15651194	Eh
Kinetic Energy	2036.97054426	Eh
Virial Ratio	2.00256038
Dispersion correction	-0.018377370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.35576	-7.86433	-0.50856
y	-10.80637	10.38236	-0.42401
z	-7.20380	7.69804	0.49423
μ [Debye]			2.10015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18596768	Eh
Final Single Point Energy	-2042.20434505
CPCM Dielectric	-0.02130898	Eh
Nuclear Repulsion	1722.17705876	Eh
Dispersion correction	-0.018377370	Eh

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