Terbufos_CONF441_water

Title:	Terbufos_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390952
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_CONF441_water
S	1.778971	-1.324118	0.665673
S	0.072927	0.918021	1.566191
S	-0.479018	0.988367	-1.798502
P	-1.177295	0.526006	-0.063723
O	-1.633456	-0.984299	0.167502
O	-2.503224	1.301105	0.400501
C	3.306664	-1.540543	-0.341541
C	3.477841	-3.053708	-0.433649
C	3.123460	-0.951219	-1.733112
C	4.505825	-0.917784	0.358091
C	1.680727	0.470036	0.858744
C	-1.991017	-1.863597	-0.916982
C	-2.588403	2.739187	0.328644
C	-3.345638	-1.536078	-1.493237
C	-4.000273	3.147802	0.654943
H	4.362502	-3.284508	-1.030312
H	3.614212	-3.506110	0.549676
H	2.622238	-3.530899	-0.914513
H	2.989171	0.130463	-1.708114
H	2.262643	-1.387269	-2.239680
H	4.011099	-1.152665	-2.337853
H	4.640909	-1.326267	1.360023
H	5.414533	-1.121579	-0.213566
H	4.413658	0.166096	0.442196
H	2.418578	0.847565	1.567016
H	1.807002	0.992384	-0.089565
H	-1.213913	-1.828954	-1.682479
H	-1.983363	-2.859512	-0.477649
H	-1.883025	3.178360	1.037884
H	-2.309003	3.069812	-0.673855
H	-3.355134	-0.562312	-1.983768
H	-3.604546	-2.285646	-2.241456
H	-4.119532	-1.548499	-0.725768
H	-4.072192	4.234454	0.612775
H	-4.711829	2.737922	-0.061649
H	-4.290067	2.833329	1.657441

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	1.842598
S1	C11	1.807185
S2	C11	1.812786
S2	P4	2.091256
S3	P4	1.926351
P4	O5	1.594544
P4	O6	1.604484
O5	C12	1.441222
O6	C13	1.442393
C7	C8	1.525599
C7	C10	1.521611
C7	C9	1.522280
C8	H16	1.091742
C8	H18	1.091329
C8	H17	1.090960
C9	H21	1.092792
C9	H19	1.090273
C9	H20	1.089842
C10	H24	1.091038
C10	H23	1.092737
C10	H22	1.090401
C11	H25	1.090230
C11	H26	1.089992
C12	H28	1.088540
C12	C14	1.508090
C12	H27	1.091364
C13	H30	1.091962
C13	C15	1.505594
C13	H29	1.092452
C14	H31	1.090381
C14	H32	1.090283
C14	H33	1.089988
C15	H34	1.089845
C15	H36	1.089897
C15	H35	1.089870

Solvation input


CPCM Dielectric	-0.01937312Eh
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	-2042.18775302	Eh
Nuclear Repulsion	1707.19442159	Eh
Electronic Energy	-3749.38217461	Eh
One Electron Energy	-6210.25619636	Eh
Two Electron Energy	2460.87402176	Eh
Potential Energy	-4079.16391088	Eh
Kinetic Energy	2036.97615786	Eh
Virial Ratio	2.00255850
Dispersion correction	-0.016989641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.62801	-7.10581	0.52221
y	-5.76061	5.97910	0.21849
z	-7.17797	6.98037	-0.19760
μ [Debye]			1.52398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18775302	Eh
Final Single Point Energy	-2042.20474266
CPCM Dielectric	-0.01937312	Eh
Nuclear Repulsion	1707.19442159	Eh
Dispersion correction	-0.016989641	Eh

Report data

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