Terbufos_CONF25_water

Title:	Terbufos_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391079
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_CONF25_water
S	1.978852	-0.013625	-0.923958
S	-0.228579	-1.099092	0.950724
S	-1.634121	0.250654	-1.833702
P	-1.662361	0.166849	0.092014
O	-3.032150	-0.308187	0.768708
O	-1.554859	1.538342	0.905087
C	3.489121	-0.198217	0.120681
C	4.240562	-1.471329	-0.239666
C	4.327292	1.023298	-0.242559
C	3.148553	-0.178549	1.602966
C	0.931206	-1.384303	-0.434617
C	-3.919680	-1.255794	0.145378
C	-0.339317	2.300885	1.025677
C	-3.379253	-2.664473	0.132502
C	-0.125464	3.238011	-0.136360
H	4.512743	-1.493502	-1.295227
H	5.161516	-1.530356	0.345891
H	3.663599	-2.370530	-0.017703
H	3.813577	1.954885	0.001039
H	4.581409	1.040299	-1.303973
H	5.263175	1.001969	0.319166
H	4.071829	-0.200413	2.187412
H	2.596616	0.720596	1.878432
H	2.558542	-1.046329	1.900907
H	0.349768	-1.685349	-1.304454
H	1.523160	-2.247944	-0.128473
H	-4.832578	-1.200707	0.736080
H	-4.154565	-0.918605	-0.866004
H	-0.450084	2.856326	1.955881
H	0.513114	1.627076	1.141530
H	-3.122721	-3.010303	1.133859
H	-4.151709	-3.325734	-0.261482
H	-2.501961	-2.765778	-0.506595
H	0.750004	3.854400	0.071075
H	0.057565	2.699944	-1.064887
H	-0.976023	3.905112	-0.277494

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	1.845605
S1	C11	1.793258
S2	P4	2.096597
S2	C11	1.829103
S3	P4	1.927746
P4	O5	1.599967
P4	O6	1.598010
O5	C12	1.440211
O6	C13	1.439985
C7	C10	1.521033
C7	C9	1.525311
C7	C8	1.521620
C8	H18	1.091199
C8	H16	1.090313
C8	H17	1.092940
C9	H20	1.091542
C9	H19	1.091374
C9	H21	1.091727
C10	H23	1.090403
C10	H22	1.092929
C10	H24	1.090836
C11	H26	1.090876
C11	H25	1.088722
C12	C14	1.508842
C12	H27	1.088736
C12	H28	1.091678
C13	H30	1.092739
C13	H29	1.089065
C13	C15	1.508068
C14	H31	1.090011
C14	H33	1.090114
C14	H32	1.090494
C15	H35	1.088659
C15	H36	1.090134
C15	H34	1.090600

Solvation input


CPCM Dielectric	-0.02065416Eh
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	-2042.18497374	Eh
Nuclear Repulsion	1730.80151665	Eh
Electronic Energy	-3772.98649039	Eh
One Electron Energy	-6257.06941449	Eh
Two Electron Energy	2484.08292410	Eh
Potential Energy	-4079.16132874	Eh
Kinetic Energy	2036.97635501	Eh
Virial Ratio	2.00255703
Dispersion correction	-0.018596417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.53072	-18.17270	1.35802
y	-1.32660	0.44308	-0.88352
z	4.34677	-3.20888	1.13789
μ [Debye]			5.03226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18497374	Eh
Final Single Point Energy	-2042.20357016
CPCM Dielectric	-0.02065416	Eh
Nuclear Repulsion	1730.80151665	Eh
Dispersion correction	-0.018596417	Eh

Report data

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