Terbufos_CONF95_water

Title:	Terbufos_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390825
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_CONF95_water
S	1.952710	-0.666415	-1.056910
S	0.452997	0.757921	1.245509
S	-1.360186	0.722621	-1.656984
P	-1.391996	0.707365	0.271094
O	-2.188761	-0.513238	0.942792
O	-2.102542	1.939212	1.004277
C	3.333509	-1.454230	-0.121328
C	3.014186	-1.564616	1.362167
C	3.445280	-2.846955	-0.734909
C	4.624795	-0.677754	-0.338242
C	1.627124	0.850752	-0.158604
C	-2.287678	-1.819544	0.346173
C	-3.449582	2.322635	0.637472
C	-1.024403	-2.630260	0.503934
C	-3.427618	3.614834	-0.138447
H	2.065231	-2.071632	1.537450
H	3.800801	-2.139404	1.857721
H	2.977825	-0.589783	1.850523
H	3.639349	-2.806228	-1.808483
H	2.538108	-3.431050	-0.572843
H	4.275469	-3.383272	-0.271110
H	4.557261	0.344550	0.039397
H	5.445586	-1.165574	0.194116
H	4.889353	-0.631720	-1.395411
H	2.542659	1.253423	0.275491
H	1.260931	1.587902	-0.870354
H	-3.123048	-2.295483	0.858104
H	-2.556981	-1.716431	-0.707062
H	-3.938448	1.533510	0.062318
H	-3.995842	2.431647	1.573707
H	-0.192338	-2.204035	-0.058150
H	-0.728890	-2.716400	1.550332
H	-1.204450	-3.636874	0.122706
H	-4.451785	3.922282	-0.354766
H	-2.952031	4.414386	0.430231
H	-2.902760	3.499324	-1.087275

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	1.792974
S1	C7	1.844606
S2	C11	1.832682
S2	P4	2.087113
S3	P4	1.928401
P4	O5	1.604956
P4	O6	1.599962
O5	C12	1.439505
O6	C13	1.447783
C7	C8	1.521483
C7	C9	1.525994
C7	C10	1.522296
C8	H17	1.093032
C8	H16	1.090094
C8	H18	1.090923
C9	H19	1.091734
C9	H20	1.091052
C9	H21	1.091769
C10	H23	1.093193
C10	H24	1.090741
C10	H22	1.091915
C11	H25	1.090315
C11	H26	1.088152
C12	C14	1.509309
C12	H27	1.089236
C12	H28	1.091998
C13	H30	1.089412
C13	C15	1.507419
C13	H29	1.092021
C14	H32	1.090732
C14	H33	1.091340
C14	H31	1.090843
C15	H35	1.090349
C15	H36	1.090455
C15	H34	1.090979

Solvation input


CPCM Dielectric	-0.01956112Eh
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	-2042.18480645	Eh
Nuclear Repulsion	1714.79864869	Eh
Electronic Energy	-3756.98345514	Eh
One Electron Energy	-6225.37804325	Eh
Two Electron Energy	2468.39458811	Eh
Potential Energy	-4079.15049583	Eh
Kinetic Energy	2036.96568938	Eh
Virial Ratio	2.00256220
Dispersion correction	-0.018061948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.08958	-11.72941	0.36016
y	-10.50803	9.92924	-0.57880
z	2.07365	-1.17323	0.90042
μ [Debye]			2.87063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18480645	Eh
Final Single Point Energy	-2042.20286839
CPCM Dielectric	-0.01956112	Eh
Nuclear Repulsion	1714.79864869	Eh
Dispersion correction	-0.018061948	Eh

Report data

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