Terbufos_CONF467_water

Title:	Terbufos_CONF467_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390938
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_CONF467_water
S	2.826583	-1.459358	0.423976
S	-0.136781	-1.221856	1.123644
S	-1.177090	0.050055	-1.875744
P	-1.376734	0.057851	0.045582
O	-2.832191	-0.301223	0.610924
O	-1.115020	1.447258	0.788151
C	3.283251	0.137296	-0.379165
C	2.329300	1.255866	0.010055
C	4.682219	0.420986	0.159500
C	3.328146	-0.025644	-1.892037
C	1.134394	-1.769170	-0.083921
C	-3.518166	-1.494752	0.178234
C	-1.740165	2.672711	0.341967
C	-4.578782	-1.162835	-0.840180
C	-0.907113	3.829421	0.827158
H	2.209775	1.336128	1.090034
H	2.720505	2.207103	-0.359514
H	1.348138	1.121049	-0.442572
H	5.062253	1.340472	-0.289608
H	5.383149	-0.378733	-0.085833
H	4.681002	0.555184	1.242047
H	3.653236	0.909747	-2.354072
H	4.025445	-0.808425	-2.190425
H	2.348622	-0.264615	-2.309162
H	0.908922	-1.338742	-1.060467
H	1.016520	-2.847389	-0.171922
H	-2.806336	-2.221877	-0.220660
H	-3.955645	-1.927524	1.076840
H	-1.807370	2.675414	-0.747913
H	-2.752582	2.715436	0.745938
H	-5.298847	-0.445535	-0.446674
H	-4.143876	-0.758041	-1.753161
H	-5.121145	-2.072300	-1.099535
H	0.102447	3.792992	0.416351
H	-1.369140	4.761153	0.500964
H	-0.842672	3.852475	1.914885

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	1.844691
S1	C11	1.793724
S2	P4	2.082631
S2	C11	1.836750
S3	P4	1.931686
P4	O6	1.596983
P4	O5	1.602155
O5	C12	1.443016
O6	C13	1.446244
C7	C8	1.520761
C7	C9	1.525697
C7	C10	1.522283
C8	H16	1.089533
C8	H17	1.092920
C8	H18	1.088910
C9	H21	1.090834
C9	H19	1.091594
C9	H20	1.091349
C10	H23	1.089958
C10	H24	1.091131
C10	H22	1.092756
C11	H26	1.088207
C11	H25	1.090756
C12	H27	1.092945
C12	H28	1.089115
C12	C14	1.507396
C13	H30	1.090874
C13	H29	1.091953
C13	C15	1.505777
C14	H32	1.089282
C14	H31	1.089890
C14	H33	1.090206
C15	H34	1.090551
C15	H36	1.089878
C15	H35	1.089952

Solvation input


CPCM Dielectric	-0.01755900Eh
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	-2042.18600738	Eh
Nuclear Repulsion	1704.96327299	Eh
Electronic Energy	-3747.14928036	Eh
One Electron Energy	-6205.34600502	Eh
Two Electron Energy	2458.19672466	Eh
Potential Energy	-4079.15937712	Eh
Kinetic Energy	2036.97336974	Eh
Virial Ratio	2.00255901
Dispersion correction	-0.018279207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.39874	-7.02261	-0.62388
y	11.84959	-11.30132	0.54827
z	-5.27403	5.06015	-0.21387
μ [Debye]			2.17997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18600738	Eh
Final Single Point Energy	-2042.20428658
CPCM Dielectric	-0.017559	Eh
Nuclear Repulsion	1704.96327299	Eh
Dispersion correction	-0.018279207	Eh

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