Terbufos_CONF159_water

Title:	Terbufos_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391148
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_CONF159_water
S	1.791185	-1.205762	0.629649
S	0.084326	1.012368	1.635146
S	-0.771051	0.945243	-1.679133
P	-1.263399	0.486672	0.127538
O	-1.550947	-1.053687	0.433808
O	-2.596231	1.165905	0.703217
C	3.240258	-1.371789	-0.496960
C	4.488022	-0.781303	0.145517
C	3.399889	-2.879532	-0.675401
C	2.959052	-0.718184	-1.843662
C	1.654496	0.585091	0.833875
C	-1.909298	-1.996634	-0.595141
C	-3.099209	2.432830	0.233466
C	-3.339100	-1.832116	-1.048518
C	-2.260998	3.605795	0.677519
H	4.697615	-1.245576	1.110094
H	5.352648	-0.945515	-0.501967
H	4.398883	0.295998	0.298896
H	2.517727	-3.326809	-1.137774
H	3.582457	-3.385279	0.274786
H	4.252734	-3.080603	-1.326197
H	2.851954	0.365013	-1.763875
H	3.792500	-0.909354	-2.524443
H	2.050220	-1.115536	-2.297943
H	2.426083	0.981369	1.494289
H	1.712382	1.107219	-0.120832
H	-1.214945	-1.902098	-1.431836
H	-1.753728	-2.973969	-0.141148
H	-3.184684	2.403263	-0.854319
H	-4.104398	2.497740	0.646416
H	-3.499820	-0.878155	-1.551999
H	-3.580138	-2.624024	-1.758360
H	-4.035755	-1.908119	-0.213776
H	-1.271984	3.600213	0.219500
H	-2.760966	4.525445	0.371764
H	-2.145288	3.632865	1.760807

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	1.842994
S1	C11	1.807636
S2	C11	1.813845
S2	P4	2.089402
S3	P4	1.927888
P4	O5	1.596619
P4	O6	1.602874
O5	C12	1.440937
O6	C13	1.441788
C7	C9	1.526634
C7	C8	1.522618
C7	C10	1.523116
C8	H17	1.092602
C8	H18	1.091810
C8	H16	1.090820
C9	H21	1.091471
C9	H19	1.091813
C9	H20	1.091772
C10	H23	1.092998
C10	H22	1.091399
C10	H24	1.090979
C11	H25	1.090197
C11	H26	1.089694
C12	H28	1.088805
C12	C14	1.508957
C12	H27	1.091385
C13	H30	1.088644
C13	H29	1.091539
C13	C15	1.508518
C14	H31	1.090580
C14	H32	1.090456
C14	H33	1.089908
C15	H36	1.089786
C15	H35	1.090509
C15	H34	1.089936

Solvation input


CPCM Dielectric	-0.01895053Eh
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	-2042.18555567	Eh
Nuclear Repulsion	1725.01938227	Eh
Electronic Energy	-3767.20493794	Eh
One Electron Energy	-6245.94218246	Eh
Two Electron Energy	2478.73724453	Eh
Potential Energy	-4079.15066143	Eh
Kinetic Energy	2036.96510576	Eh
Virial Ratio	2.00256286
Dispersion correction	-0.017845321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.38227	-9.97053	0.41174
y	-5.07430	5.24893	0.17463
z	-8.85648	8.40359	-0.45289
μ [Debye]			1.61786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18555567	Eh
Final Single Point Energy	-2042.20340099
CPCM Dielectric	-0.01895053	Eh
Nuclear Repulsion	1725.01938227	Eh
Dispersion correction	-0.017845321	Eh

Report data

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