Terbufos_CONF518_water

Title:	Terbufos_CONF518_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390915
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_CONF518_water
S	1.716228	-1.360134	0.572361
S	0.233451	0.842136	1.879655
S	-0.495434	1.357938	-1.424978
P	-1.119620	0.723816	0.286248
O	-1.708886	-0.764997	0.289415
O	-2.271716	1.547887	1.029464
C	3.162466	-1.538684	-0.556389
C	3.114964	-3.000112	-0.990554
C	3.021881	-0.632859	-1.771142
C	4.454993	-1.247043	0.192459
C	1.765850	0.387698	1.026209
C	-1.630459	-1.671791	-0.827655
C	-3.566953	1.735657	0.410446
C	-2.850429	-1.560725	-1.706679
C	-3.652262	3.067664	-0.290664
H	3.958474	-3.209561	-1.650860
H	3.182840	-3.681226	-0.140910
H	2.199506	-3.227168	-1.539005
H	3.831386	-0.840801	-2.475011
H	3.087800	0.423597	-1.509310
H	2.074069	-0.795383	-2.284674
H	4.496635	-0.216632	0.548417
H	4.575530	-1.907896	1.050828
H	5.310587	-1.395633	-0.470713
H	2.563886	0.605939	1.736419
H	1.889618	1.030283	0.155014
H	-0.716502	-1.488855	-1.392998
H	-1.552814	-2.664427	-0.386329
H	-3.787241	0.917001	-0.278129
H	-4.285982	1.676176	1.225999
H	-2.917734	-0.579635	-2.176898
H	-2.787506	-2.307410	-2.499182
H	-3.767766	-1.745475	-1.147623
H	-2.964667	3.124590	-1.132871
H	-4.664264	3.199598	-0.673946
H	-3.443218	3.893146	0.389044

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	1.843247
S1	C11	1.806476
S2	C11	1.811941
S2	P4	2.093740
S3	P4	1.928734
P4	O5	1.601190
P4	O6	1.599621
O5	C12	1.440927
O6	C13	1.447784
C7	C10	1.521990
C7	C8	1.525296
C7	C9	1.521811
C8	H18	1.091062
C8	H16	1.091504
C8	H17	1.091063
C9	H20	1.090413
C9	H21	1.090173
C9	H19	1.092689
C10	H22	1.090957
C10	H24	1.092665
C10	H23	1.089979
C11	H26	1.089594
C11	H25	1.090362
C12	H28	1.089093
C12	H27	1.090136
C12	C14	1.507762
C13	H29	1.092181
C13	H30	1.088884
C13	C15	1.507672
C14	H33	1.090038
C14	H32	1.090669
C14	H31	1.090034
C15	H36	1.089552
C15	H34	1.088733
C15	H35	1.090165

Solvation input


CPCM Dielectric	-0.01945433Eh
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	-2042.18537794	Eh
Nuclear Repulsion	1722.67802423	Eh
Electronic Energy	-3764.86340218	Eh
One Electron Energy	-6241.00885692	Eh
Two Electron Energy	2476.14545474	Eh
Potential Energy	-4079.15799464	Eh
Kinetic Energy	2036.97261670	Eh
Virial Ratio	2.00255907
Dispersion correction	-0.018292007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.76282	-6.66498	0.09783
y	-9.21860	8.49208	-0.72652
z	-13.61669	12.89095	-0.72574
μ [Debye]			2.62199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18537794	Eh
Final Single Point Energy	-2042.20366995
CPCM Dielectric	-0.01945433	Eh
Nuclear Repulsion	1722.67802423	Eh
Dispersion correction	-0.018292007	Eh

Report data

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