Terbufos_CONF40_water

Title:	Terbufos_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390971
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_CONF40_water
S	1.984041	-0.101067	-0.970557
S	-0.223571	-0.832287	1.051192
S	-1.452920	0.495832	-1.833824
P	-1.716753	0.258931	0.059705
O	-3.090316	-0.428873	0.513730
O	-1.894391	1.574309	0.951891
C	3.509249	-0.319160	0.042973
C	3.205869	-0.261022	1.532805
C	4.199534	-1.627799	-0.315852
C	4.385458	0.864029	-0.357112
C	0.862879	-1.345804	-0.326352
C	-3.695945	-1.499504	-0.235011
C	-1.148679	2.784569	0.716095
C	-2.921599	-2.794901	-0.185092
C	0.263952	2.724740	1.244630
H	4.144065	-0.286538	2.092521
H	2.676638	0.652616	1.804348
H	2.612413	-1.112638	1.867926
H	4.460412	-1.663739	-1.373731
H	3.577856	-2.495698	-0.090321
H	5.120827	-1.732435	0.262400
H	4.596430	0.871304	-1.428007
H	3.921270	1.815657	-0.093930
H	5.341907	0.802599	0.165637
H	0.243359	-1.701175	-1.147653
H	1.411281	-2.207995	0.053869
H	-4.677572	-1.625396	0.218358
H	-3.843579	-1.175476	-1.267053
H	-1.157472	3.012155	-0.351866
H	-1.719182	3.559434	1.225351
H	-3.522468	-3.570887	-0.660458
H	-1.976633	-2.737873	-0.726429
H	-2.719108	-3.108793	0.838224
H	0.288324	2.439494	2.296225
H	0.887095	2.031640	0.679385
H	0.706022	3.718069	1.157821

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	1.844198
S1	C11	1.794819
S2	P4	2.098427
S2	C11	1.828032
S3	P4	1.926443
P4	O5	1.601839
P4	O6	1.599303
O5	C12	1.440017
O6	C13	1.440977
C7	C9	1.522427
C7	C10	1.525695
C7	C8	1.521519
C8	H16	1.092769
C8	H17	1.090209
C8	H18	1.090755
C9	H19	1.090164
C9	H20	1.091145
C9	H21	1.092751
C10	H24	1.091712
C10	H22	1.091503
C10	H23	1.091023
C11	H26	1.090269
C11	H25	1.088407
C12	H27	1.088570
C12	C14	1.510019
C12	H28	1.091742
C13	H29	1.091977
C13	C15	1.509455
C13	H30	1.088683
C14	H33	1.089361
C14	H32	1.090531
C14	H31	1.090491
C15	H36	1.090717
C15	H34	1.089868
C15	H35	1.090044

Solvation input


CPCM Dielectric	-0.02060508Eh
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	-2042.18364309	Eh
Nuclear Repulsion	1730.67481809	Eh
Electronic Energy	-3772.85846118	Eh
One Electron Energy	-6256.91790942	Eh
Two Electron Energy	2484.05944824	Eh
Potential Energy	-4079.16452543	Eh
Kinetic Energy	2036.98088234	Eh
Virial Ratio	2.00255415
Dispersion correction	-0.018598694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.46659	-19.43196	1.03463
y	-3.79155	2.89649	-0.89506
z	5.19471	-4.31355	0.88116
μ [Debye]			4.13622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18364309	Eh
Final Single Point Energy	-2042.20224178
CPCM Dielectric	-0.02060508	Eh
Nuclear Repulsion	1730.67481809	Eh
Dispersion correction	-0.018598694	Eh

Report data

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