Terbufos_CONF446_water

Title:	Terbufos_CONF446_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390948
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_CONF446_water
S	1.893220	-1.054581	0.791718
S	0.310332	1.401456	1.316287
S	-0.745033	0.574369	-1.823542
P	-1.154560	0.600128	0.058581
O	-1.539434	-0.788388	0.741763
O	-2.417624	1.479687	0.507662
C	3.136802	-1.588294	-0.458384
C	4.442691	-0.829952	-0.269338
C	3.337727	-3.073035	-0.173205
C	2.593964	-1.397127	-1.867142
C	1.805955	0.733226	0.537226
C	-1.823688	-1.986368	-0.006972
C	-2.588563	2.841223	0.062387
C	-3.234122	-1.987026	-0.538780
C	-4.058175	3.168771	0.091501
H	5.190614	-1.205051	-0.972357
H	4.328208	0.238494	-0.459163
H	4.836800	-0.955329	0.739964
H	2.405796	-3.632629	-0.270376
H	3.736771	-3.244301	0.827512
H	4.048041	-3.488060	-0.890905
H	3.321538	-1.768359	-2.593059
H	1.661847	-1.942725	-2.011076
H	2.407488	-0.349042	-2.100600
H	2.636077	1.254852	1.014010
H	1.796657	0.988914	-0.521986
H	-1.093668	-2.098547	-0.810135
H	-1.669567	-2.799322	0.700428
H	-2.024949	3.500021	0.725764
H	-2.187777	2.953128	-0.947408
H	-3.386882	-1.201588	-1.279379
H	-3.433627	-2.943581	-1.022633
H	-3.962753	-1.858409	0.261516
H	-4.622619	2.523628	-0.581360
H	-4.472196	3.077569	1.095551
H	-4.198639	4.199183	-0.234621

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	1.807937
S1	C7	1.842309
S2	C11	1.813934
S2	P4	2.090421
S3	P4	1.926334
P4	O6	1.603318
P4	O5	1.594629
O5	C12	1.441028
O6	C13	1.442661
C7	C9	1.525173
C7	C10	1.521781
C7	C8	1.521896
C8	H16	1.092851
C8	H17	1.091200
C8	H18	1.090748
C9	H20	1.090872
C9	H19	1.091368
C9	H21	1.091735
C10	H22	1.092764
C10	H23	1.089604
C10	H24	1.089843
C11	H25	1.090192
C11	H26	1.089676
C12	C14	1.507363
C12	H28	1.088606
C12	H27	1.091139
C13	C15	1.505953
C13	H30	1.092171
C13	H29	1.091671
C14	H33	1.089917
C14	H31	1.090291
C14	H32	1.090373
C15	H35	1.089884
C15	H36	1.089878
C15	H34	1.089747

Solvation input


CPCM Dielectric	-0.01878288Eh
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	-2042.18687233	Eh
Nuclear Repulsion	1715.72938454	Eh
Electronic Energy	-3757.91625686	Eh
One Electron Energy	-6227.24372536	Eh
Two Electron Energy	2469.32746850	Eh
Potential Energy	-4079.17025661	Eh
Kinetic Energy	2036.98338429	Eh
Virial Ratio	2.00255451
Dispersion correction	-0.017461669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.15070	-5.58515	0.56555
y	-8.82091	8.86745	0.04654
z	-8.14659	7.71938	-0.42721
μ [Debye]			1.80543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18687233	Eh
Final Single Point Energy	-2042.20433399
CPCM Dielectric	-0.01878288	Eh
Nuclear Repulsion	1715.72938454	Eh
Dispersion correction	-0.017461669	Eh

Report data

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