Terbufos_CONF177_water

Title:	Terbufos_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391136
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_CONF177_water
S	2.516691	-1.651129	0.361220
S	-0.273396	-0.731909	0.959531
S	-0.925561	0.935736	-1.951426
P	-1.593475	0.366820	-0.235629
O	-2.935367	-0.473340	-0.418421
O	-2.073175	1.480026	0.812547
C	3.344822	-0.112263	-0.233431
C	2.588290	1.135032	0.198574
C	4.716676	-0.155676	0.432223
C	3.495862	-0.152986	-1.747110
C	0.841583	-1.516989	-0.267263
C	-3.632035	-1.097484	0.683882
C	-1.191328	2.471830	1.382694
C	-3.658539	-2.589716	0.485690
C	-1.060825	3.695844	0.511324
H	3.165685	2.018736	-0.084953
H	1.615543	1.216396	-0.288143
H	2.435924	1.163786	1.277307
H	5.277097	-1.049328	0.152510
H	4.640445	-0.125268	1.519474
H	5.299836	0.710904	0.115541
H	4.053861	-1.031605	-2.070417
H	2.531082	-0.155717	-2.256362
H	4.036244	0.734129	-2.086875
H	0.802440	-0.955469	-1.201415
H	0.476703	-2.523280	-0.463559
H	-3.167874	-0.844312	1.638850
H	-4.637647	-0.678648	0.688773
H	-1.639997	2.725017	2.341254
H	-0.212702	2.030902	1.584116
H	-4.247334	-3.046044	1.281354
H	-4.117121	-2.859586	-0.465137
H	-2.655405	-3.014038	0.523845
H	-0.553222	3.475560	-0.426203
H	-2.031954	4.137540	0.290068
H	-0.469656	4.440263	1.045763

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	1.794149
S1	C7	1.845947
S2	P4	2.092420
S2	C11	1.834272
S3	P4	1.927105
P4	O6	1.602502
P4	O5	1.593724
O5	C12	1.445674
O6	C13	1.444437
C7	C10	1.521741
C7	C8	1.521418
C7	C9	1.525439
C8	H18	1.089820
C8	H16	1.093026
C8	H17	1.090757
C9	H19	1.091295
C9	H21	1.091478
C9	H20	1.090344
C10	H24	1.092898
C10	H23	1.090938
C10	H22	1.089891
C11	H25	1.090631
C11	H26	1.088251
C12	H27	1.091561
C12	H28	1.089359
C12	C14	1.505569
C13	H30	1.092107
C13	H29	1.088230
C13	C15	1.508154
C14	H32	1.089587
C14	H33	1.089854
C14	H31	1.089952
C15	H35	1.089560
C15	H34	1.088643
C15	H36	1.090534

Solvation input


CPCM Dielectric	-0.01962067Eh
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	-2042.18540725	Eh
Nuclear Repulsion	1708.64128082	Eh
Electronic Energy	-3750.82668807	Eh
One Electron Energy	-6212.30903891	Eh
Two Electron Energy	2461.48235085	Eh
Potential Energy	-4079.15902416	Eh
Kinetic Energy	2036.97361691	Eh
Virial Ratio	2.00255859
Dispersion correction	-0.018421298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.98362	-11.82054	0.16308
y	5.20861	-4.96519	0.24341
z	3.20307	-1.75225	1.45082
μ [Debye]			3.76215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18540725	Eh
Final Single Point Energy	-2042.20382855
CPCM Dielectric	-0.01962067	Eh
Nuclear Repulsion	1708.64128082	Eh
Dispersion correction	-0.018421298	Eh

Report data

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