Terbufos_CONF608_water

Title:	Terbufos_CONF608_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390868
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_CONF608_water
S	3.013620	0.600508	0.741718
S	0.473881	0.635403	-0.861709
S	-2.618831	0.303502	-1.999892
P	-1.519104	0.276827	-0.419377
O	-1.426491	-1.092916	0.400743
O	-1.945626	1.288859	0.750905
C	3.383235	-1.176187	0.370379
C	2.362840	-2.105232	1.006680
C	3.453761	-1.396970	-1.135497
C	4.759555	-1.404885	0.989891
C	1.227468	0.720849	0.813351
C	-2.621964	-1.754767	0.879671
C	-2.551447	2.570205	0.497322
C	-2.848554	-3.027245	0.106116
C	-1.577623	3.578880	-0.060843
H	1.376501	-2.016709	0.549808
H	2.688327	-3.138211	0.865667
H	2.264748	-1.931580	2.078988
H	4.188229	-0.738983	-1.600578
H	2.491565	-1.226242	-1.616912
H	3.751026	-2.428133	-1.342397
H	5.504480	-0.708687	0.599632
H	4.735266	-1.305017	2.075200
H	5.101195	-2.414016	0.750777
H	0.800204	-0.042085	1.460040
H	1.009492	1.696881	1.244917
H	-2.451457	-1.956344	1.936444
H	-3.488458	-1.094603	0.805841
H	-3.404575	2.438641	-0.170629
H	-2.930553	2.892421	1.465660
H	-3.712538	-3.549215	0.517943
H	-3.048442	-2.821888	-0.945117
H	-1.990385	-3.695437	0.176143
H	-2.074562	4.547395	-0.122737
H	-0.703161	3.692455	0.580196
H	-1.243798	3.315860	-1.064378

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	1.791634
S1	C7	1.852337
S2	C11	1.838755
S2	P4	2.072733
S3	P4	1.925653
P4	O5	1.599178
P4	O6	1.604896
O5	C12	1.447955
O6	C13	1.439851
C7	C9	1.523608
C7	C8	1.519608
C7	C10	1.526550
C8	H17	1.092187
C8	H18	1.090698
C8	H16	1.090611
C9	H21	1.092919
C9	H19	1.090271
C9	H20	1.089371
C10	H23	1.090165
C10	H24	1.091897
C10	H22	1.091745
C11	H26	1.089220
C11	H25	1.087580
C12	H27	1.089254
C12	H28	1.091824
C12	C14	1.506297
C13	H30	1.088679
C13	C15	1.509075
C13	H29	1.091465
C14	H33	1.089880
C14	H32	1.089595
C14	H31	1.090194
C15	H36	1.089817
C15	H34	1.090321
C15	H35	1.090190

Solvation input


CPCM Dielectric	-0.01981958Eh
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	-2042.18735593	Eh
Nuclear Repulsion	1693.22575181	Eh
Electronic Energy	-3735.41310774	Eh
One Electron Energy	-6181.53275063	Eh
Two Electron Energy	2446.11964289	Eh
Potential Energy	-4079.15124817	Eh
Kinetic Energy	2036.96389224	Eh
Virial Ratio	2.00256434
Dispersion correction	-0.017815052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.40962	-9.53044	-0.12081
y	-10.28739	9.84089	-0.44650
z	9.00542	-6.94337	2.06206
μ [Debye]			5.37159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18735593	Eh
Final Single Point Energy	-2042.20517098
CPCM Dielectric	-0.01981958	Eh
Nuclear Repulsion	1693.22575181	Eh
Dispersion correction	-0.017815052	Eh

Report data

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