Terbufos_CONF133_water

Title:	Terbufos_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391164
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_CONF133_water
S	2.768470	0.468193	0.754697
S	-0.211850	0.375097	0.981919
S	-1.138009	-0.439034	-2.191498
P	-1.696773	0.250292	-0.480918
O	-2.827760	-0.563393	0.308694
O	-2.370939	1.686021	-0.636970
C	3.141077	-1.149748	-0.055042
C	3.440204	-0.942262	-1.533153
C	4.390678	-1.640712	0.669667
C	2.002190	-2.141678	0.127683
C	1.219590	0.973802	0.004834
C	-2.872833	-2.005425	0.356886
C	-2.729983	2.525685	0.484733
C	-2.212136	-2.548899	1.598943
C	-1.862323	3.757317	0.496589
H	3.706400	-1.898013	-1.991034
H	2.577736	-0.556488	-2.078898
H	4.272869	-0.254489	-1.681320
H	5.219697	-0.937202	0.575106
H	4.711567	-2.588380	0.233132
H	4.203511	-1.809593	1.730950
H	1.756350	-2.286006	1.179743
H	1.097125	-1.831467	-0.395772
H	2.300025	-3.108600	-0.285568
H	1.196681	2.062074	-0.018114
H	1.134281	0.610984	-1.020158
H	-3.931663	-2.258424	0.337055
H	-2.415987	-2.416781	-0.545333
H	-3.780408	2.781117	0.348578
H	-2.644364	1.981301	1.426998
H	-1.136094	-2.376789	1.600233
H	-2.638131	-2.113615	2.502715
H	-2.375297	-3.626164	1.638822
H	-0.811926	3.506202	0.650514
H	-1.954041	4.319411	-0.433026
H	-2.174022	4.408721	1.313576

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	1.847227
S1	C11	1.793590
S2	C11	1.833620
S2	P4	2.088173
S3	P4	1.927037
P4	O6	1.593791
P4	O5	1.601469
O5	C12	1.443541
O6	C13	1.446432
C7	C8	1.522281
C7	C10	1.521308
C7	C9	1.525697
C8	H18	1.090099
C8	H17	1.091105
C8	H16	1.092692
C9	H20	1.091608
C9	H21	1.090813
C9	H19	1.091394
C10	H24	1.092895
C10	H23	1.090586
C10	H22	1.089999
C11	H25	1.088755
C11	H26	1.090653
C12	C14	1.508174
C12	H28	1.091751
C12	H27	1.088817
C13	C15	1.506616
C13	H29	1.089576
C13	H30	1.091580
C14	H31	1.089720
C14	H32	1.089838
C14	H33	1.090281
C15	H36	1.090390
C15	H34	1.090910
C15	H35	1.090205

Solvation input


CPCM Dielectric	-0.01961337Eh
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	-2042.18668887	Eh
Nuclear Repulsion	1708.23183978	Eh
Electronic Energy	-3750.41852865	Eh
One Electron Energy	-6211.49810974	Eh
Two Electron Energy	2461.07958109	Eh
Potential Energy	-4079.15391705	Eh
Kinetic Energy	2036.96722818	Eh
Virial Ratio	2.00256237
Dispersion correction	-0.018354824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.99412	-11.14471	-0.15059
y	-7.57958	7.31927	-0.26032
z	5.45643	-4.24330	1.21314
μ [Debye]			3.17688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18668887	Eh
Final Single Point Energy	-2042.20504369
CPCM Dielectric	-0.01961337	Eh
Nuclear Repulsion	1708.23183978	Eh
Dispersion correction	-0.018354824	Eh

Report data

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