Terbufos_CONF52_water

Title:	Terbufos_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390914
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_CONF52_water
S	2.127837	0.016028	-0.931936
S	-0.228137	-0.765357	0.898856
S	-1.860489	-0.132027	-2.018393
P	-1.750450	0.241397	-0.130421
O	-3.032675	-0.079668	0.768008
O	-1.636316	1.782977	0.279049
C	3.554772	-0.255521	0.208505
C	4.478265	0.927394	-0.061699
C	3.117311	-0.252197	1.665119
C	4.256234	-1.560840	-0.140413
C	0.937859	-1.229001	-0.428800
C	-3.930548	-1.169649	0.473711
C	-0.589339	2.624782	-0.249484
C	-3.340541	-2.526446	0.769576
C	0.397743	2.990757	0.829078
H	5.379905	0.828660	0.545563
H	4.789562	0.971780	-1.106746
H	4.004822	1.875979	0.195335
H	2.481540	-1.104189	1.908688
H	2.582043	0.660488	1.926417
H	3.998927	-0.321252	2.306534
H	5.110425	-1.710802	0.522965
H	3.600497	-2.424110	-0.019495
H	4.622662	-1.555348	-1.166231
H	0.355109	-1.513354	-1.305235
H	1.436540	-2.129747	-0.071134
H	-4.798464	-0.981338	1.101996
H	-4.249759	-1.100941	-0.567608
H	-0.086567	2.134817	-1.086024
H	-1.087298	3.509611	-0.644002
H	-2.529545	-2.781904	0.088679
H	-2.971515	-2.591865	1.792614
H	-4.122609	-3.276014	0.647055
H	1.130785	3.685026	0.416989
H	-0.091114	3.482877	1.669907
H	0.935040	2.116781	1.194795

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	1.846751
S1	C11	1.794238
S2	P4	2.095329
S2	C11	1.826796
S3	P4	1.927691
P4	O6	1.599113
P4	O5	1.598236
O5	C12	1.442514
O6	C13	1.443656
C7	C8	1.524840
C7	C9	1.520890
C7	C10	1.522383
C8	H17	1.091329
C8	H18	1.090884
C8	H16	1.091545
C9	H20	1.089854
C9	H21	1.092442
C9	H19	1.090606
C10	H23	1.090801
C10	H24	1.089313
C10	H22	1.091880
C11	H26	1.089932
C11	H25	1.090226
C12	H28	1.091312
C12	H27	1.087879
C12	C14	1.508822
C13	H29	1.092083
C13	H30	1.089280
C13	C15	1.507171
C14	H33	1.090181
C14	H32	1.089526
C14	H31	1.089309
C15	H36	1.089161
C15	H35	1.090026
C15	H34	1.090494

Solvation input


CPCM Dielectric	-0.01980909Eh
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	-2042.18542241	Eh
Nuclear Repulsion	1720.00141311	Eh
Electronic Energy	-3762.18683552	Eh
One Electron Energy	-6235.37030420	Eh
Two Electron Energy	2473.18346868	Eh
Potential Energy	-4079.17168068	Eh
Kinetic Energy	2036.98625827	Eh
Virial Ratio	2.00255238
Dispersion correction	-0.018641238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.73924	-19.46591	1.27332
y	-2.17528	1.46866	-0.70663
z	8.53453	-7.39063	1.14390
μ [Debye]			4.70692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18542241	Eh
Final Single Point Energy	-2042.20406364
CPCM Dielectric	-0.01980909	Eh
Nuclear Repulsion	1720.00141311	Eh
Dispersion correction	-0.018641238	Eh

Report data

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