Terbufos_CONF140_water

Title:	Terbufos_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391160
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_CONF140_water
S	1.674906	-1.469233	-0.423677
S	0.544020	1.382033	-0.948548
S	-1.768846	-0.978696	-1.820972
P	-1.253534	0.390551	-0.566856
O	-1.077935	-0.084656	0.954683
O	-2.325105	1.576711	-0.525253
C	3.004634	-1.044941	0.780473
C	4.353432	-0.980744	0.078272
C	2.715334	0.258776	1.509440
C	2.976022	-2.211092	1.764147
C	1.558730	-0.043872	-1.506113
C	-1.592273	-1.335380	1.446311
C	-2.098522	2.910149	-0.021030
C	-3.075780	-1.265428	1.715181
C	-1.771852	2.970705	1.452013
H	4.590105	-1.920265	-0.419942
H	4.389510	-0.183072	-0.665238
H	5.141248	-0.776989	0.806647
H	1.727961	0.256174	1.970993
H	2.776177	1.121940	0.847071
H	3.457539	0.401695	2.298741
H	3.149810	-3.167809	1.268166
H	3.762988	-2.078961	2.509064
H	2.023168	-2.268852	2.293129
H	2.539787	0.382005	-1.719785
H	1.141556	-0.396219	-2.448344
H	-1.354549	-2.129891	0.737829
H	-1.035016	-1.527905	2.361898
H	-1.321513	3.394806	-0.617866
H	-3.030054	3.434929	-0.224164
H	-3.404687	-2.206569	2.157266
H	-3.319929	-0.463585	2.412913
H	-3.644742	-1.114337	0.797256
H	-1.756835	4.018619	1.752595
H	-2.526011	2.462066	2.052694
H	-0.793499	2.552435	1.687252

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	1.843415
S1	C11	1.793549
S2	C11	1.836769
S2	P4	2.088044
S3	P4	1.926964
P4	O6	1.599053
P4	O5	1.603664
O5	C12	1.438941
O6	C13	1.443481
C7	C8	1.521993
C7	C10	1.525890
C7	C9	1.521435
C8	H18	1.092108
C8	H16	1.089464
C8	H17	1.091050
C9	H20	1.089719
C9	H21	1.092836
C9	H19	1.089928
C10	H22	1.091562
C10	H23	1.091639
C10	H24	1.091370
C11	H25	1.090642
C11	H26	1.089028
C12	C14	1.509297
C12	H28	1.088991
C12	H27	1.090737
C13	C15	1.510045
C13	H29	1.093091
C13	H30	1.088306
C14	H32	1.090592
C14	H31	1.090580
C14	H33	1.090474
C15	H34	1.090275
C15	H35	1.090086
C15	H36	1.089707

Solvation input


CPCM Dielectric	-0.02195317Eh
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	-2042.18195625	Eh
Nuclear Repulsion	1753.13545281	Eh
Electronic Energy	-3795.31740906	Eh
One Electron Energy	-6301.93767568	Eh
Two Electron Energy	2506.62026662	Eh
Potential Energy	-4079.15392796	Eh
Kinetic Energy	2036.97197171	Eh
Virial Ratio	2.00255771
Dispersion correction	-0.018909970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.36219	-10.95093	1.41126
y	-0.01657	1.16312	1.14655
z	19.64796	-17.76291	1.88505
μ [Debye]			6.65720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18195625	Eh
Final Single Point Energy	-2042.20086622
CPCM Dielectric	-0.02195317	Eh
Nuclear Repulsion	1753.13545281	Eh
Dispersion correction	-0.018909970	Eh

Report data

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