Terbufos_CONF218_water

Title:	Terbufos_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391111
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_CONF218_water
S	2.093670	0.044485	-0.962431
S	0.075380	-1.698546	0.604274
S	-1.585550	-0.060162	-1.887986
P	-1.277177	-0.231309	0.009757
O	-2.468477	-0.766697	0.932459
O	-0.844906	1.124353	0.748016
C	3.493926	0.060764	0.237699
C	4.053782	1.475275	0.116482
C	3.017668	-0.190779	1.660021
C	4.550288	-0.957314	-0.168341
C	1.312088	-1.555517	-0.732132
C	-3.727491	-0.068353	1.046657
C	-0.551634	2.361760	0.073315
C	-4.766777	-0.666216	0.131254
C	-1.776967	3.236836	-0.009700
H	4.919762	1.579718	0.772776
H	4.382040	1.698217	-0.900280
H	3.319041	2.225925	0.411900
H	2.655214	-1.209306	1.798051
H	2.219215	0.494169	1.945653
H	3.852820	-0.047047	2.350073
H	4.931826	-0.759454	-1.170002
H	5.391433	-0.913272	0.527742
H	4.169270	-1.979323	-0.145680
H	0.825839	-1.810963	-1.672700
H	2.045624	-2.335011	-0.524564
H	-4.020569	-0.173583	2.090498
H	-3.599527	0.998436	0.849726
H	0.233080	2.833699	0.663517
H	-0.145435	2.161049	-0.917860
H	-4.522943	-0.501096	-0.917263
H	-4.878531	-1.737284	0.300701
H	-5.729149	-0.195159	0.332862
H	-1.507355	4.187491	-0.471221
H	-2.553500	2.777935	-0.622410
H	-2.189620	3.449658	0.976613

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	1.844260
S1	C11	1.795526
S2	P4	2.082221
S2	C11	1.826441
S3	P4	1.930237
P4	O5	1.599129
P4	O6	1.603030
O5	C12	1.444244
O6	C13	1.439585
C7	C9	1.520886
C7	C8	1.526098
C7	C10	1.522252
C8	H18	1.091142
C8	H17	1.091449
C8	H16	1.091582
C9	H21	1.092845
C9	H20	1.090076
C9	H19	1.089873
C10	H24	1.090959
C10	H23	1.092701
C10	H22	1.089975
C11	H26	1.090307
C11	H25	1.089201
C12	H27	1.089299
C12	C14	1.508482
C12	H28	1.092335
C13	H29	1.089422
C13	H30	1.089821
C13	C15	1.508009
C14	H33	1.090275
C14	H31	1.089086
C14	H32	1.090132
C15	H34	1.090613
C15	H35	1.090416
C15	H36	1.090133

Solvation input


CPCM Dielectric	-0.02024062Eh
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	-2042.18545085	Eh
Nuclear Repulsion	1729.04505654	Eh
Electronic Energy	-3771.23050738	Eh
One Electron Energy	-6253.80778082	Eh
Two Electron Energy	2482.57727344	Eh
Potential Energy	-4079.16452226	Eh
Kinetic Energy	2036.97907142	Eh
Virial Ratio	2.00255593
Dispersion correction	-0.018344516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.05125	-9.35981	0.69144
y	10.41827	-9.62685	0.79142
z	6.11109	-4.94457	1.16652
μ [Debye]			3.99086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18545085	Eh
Final Single Point Energy	-2042.20379536
CPCM Dielectric	-0.02024062	Eh
Nuclear Repulsion	1729.04505654	Eh
Dispersion correction	-0.018344516	Eh

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