Terbufos_CONF551_water

Title:	Terbufos_CONF551_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390897
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_CONF551_water
S	1.888937	-1.602956	0.195740
S	-0.280142	-0.982602	-1.834312
S	-3.200203	0.385170	-1.195204
P	-1.349172	0.360588	-0.662018
O	-1.068187	0.032994	0.877445
O	-0.506378	1.704262	-0.848705
C	3.039010	-0.426794	1.032414
C	2.324364	0.859613	1.421028
C	3.474829	-1.177934	2.286959
C	4.243695	-0.135500	0.148953
C	1.459693	-0.743958	-1.335816
C	-1.886962	-0.858259	1.657893
C	-1.055007	3.009861	-0.559109
C	-1.852872	-2.289986	1.181402
C	-1.201837	3.280455	0.917940
H	3.020683	1.518960	1.944822
H	1.957094	1.409283	0.554268
H	1.483394	0.665051	2.085737
H	3.994610	-2.106158	2.045141
H	2.626746	-1.417740	2.930480
H	4.160628	-0.553847	2.863188
H	3.964294	0.383534	-0.769160
H	4.946943	0.508020	0.683354
H	4.766851	-1.051913	-0.125091
H	1.685437	0.318955	-1.276912
H	2.024809	-1.146863	-2.176159
H	-1.485853	-0.779373	2.666799
H	-2.909810	-0.477022	1.673021
H	-0.350353	3.705250	-1.010888
H	-2.011002	3.116823	-1.075416
H	-2.392405	-2.906327	1.901270
H	-2.339079	-2.413410	0.213727
H	-0.832569	-2.663553	1.109340
H	-1.479672	4.326523	1.050856
H	-1.982699	2.674540	1.376966
H	-0.266335	3.114971	1.453131

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	1.845548
S1	C11	1.807703
S2	P4	2.078764
S2	C11	1.825507
S3	P4	1.926449
P4	O6	1.597064
P4	O5	1.598817
O5	C12	1.440078
O6	C13	1.445492
C7	C8	1.522032
C7	C10	1.522045
C7	C9	1.525789
C8	H16	1.092684
C8	H18	1.089460
C8	H17	1.090090
C9	H19	1.090985
C9	H21	1.091716
C9	H20	1.091270
C10	H23	1.092822
C10	H22	1.091051
C10	H24	1.090232
C11	H26	1.089892
C11	H25	1.088216
C12	C14	1.509320
C12	H27	1.088578
C12	H28	1.091691
C13	C15	1.508792
C13	H30	1.091760
C13	H29	1.088213
C14	H31	1.090496
C14	H33	1.088928
C14	H32	1.089966
C15	H36	1.090403
C15	H34	1.090467
C15	H35	1.089763

Solvation input


CPCM Dielectric	-0.02018471Eh
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	-2042.18459403	Eh
Nuclear Repulsion	1745.47803887	Eh
Electronic Energy	-3787.66263290	Eh
One Electron Energy	-6286.24367283	Eh
Two Electron Energy	2498.58103992	Eh
Potential Energy	-4079.15193229	Eh
Kinetic Energy	2036.96733826	Eh
Virial Ratio	2.00256129
Dispersion correction	-0.019927676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.44261	-16.55372	1.88889
y	6.06825	-4.89204	1.17621
z	18.42246	-16.98699	1.43547
μ [Debye]			6.73069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18459403	Eh
Final Single Point Energy	-2042.20452171
CPCM Dielectric	-0.02018471	Eh
Nuclear Repulsion	1745.47803887	Eh
Dispersion correction	-0.019927676	Eh

Report data

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