Terbufos_CONF355_water

Title:	Terbufos_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390998
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_CONF355_water
S	1.730092	-1.342304	0.614439
S	0.131024	0.823443	1.836829
S	-0.541758	1.209887	-1.479222
P	-1.185285	0.585779	0.225964
O	-1.678298	-0.928514	0.313669
O	-2.475877	1.306148	0.841429
C	3.215497	-1.477133	-0.467633
C	3.293036	-2.962186	-0.807628
C	3.036743	-0.662067	-1.740143
C	4.461809	-1.040523	0.289080
C	1.704513	0.414424	1.037692
C	-1.726980	-1.811374	-0.825861
C	-2.603313	2.744530	0.833144
C	-2.998781	-1.629743	-1.614757
C	-3.515307	3.190291	-0.281224
H	4.163980	-3.144693	-1.440183
H	3.397028	-3.579730	0.085955
H	2.410665	-3.297757	-1.355538
H	2.981877	0.408165	-1.541863
H	2.134532	-0.952486	-2.277072
H	3.892231	-0.824073	-2.400063
H	4.596221	-1.618652	1.203257
H	5.345579	-1.188284	-0.335866
H	4.428236	0.016739	0.556407
H	2.473415	0.672987	1.765999
H	1.828112	1.046009	0.158267
H	-0.845172	-1.656084	-1.448488
H	-1.664477	-2.813983	-0.406344
H	-3.011726	3.010869	1.807109
H	-1.622236	3.216953	0.747920
H	-3.062118	-0.634172	-2.053870
H	-3.019037	-2.354211	-2.429715
H	-3.881679	-1.796822	-0.997890
H	-3.635036	4.272747	-0.233136
H	-3.102995	2.940081	-1.258387
H	-4.504051	2.740646	-0.192449

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	1.842685
S1	C11	1.807178
S2	C11	1.811570
S2	P4	2.093810
S3	P4	1.926473
P4	O5	1.594941
P4	O6	1.601049
O5	C12	1.442338
O6	C13	1.444040
C7	C10	1.522017
C7	C8	1.525448
C7	C9	1.521699
C8	H16	1.091777
C8	H18	1.091509
C8	H17	1.091176
C9	H21	1.092520
C9	H19	1.089826
C9	H20	1.089321
C10	H24	1.091052
C10	H23	1.092447
C10	H22	1.089963
C11	H26	1.089754
C11	H25	1.090182
C12	H28	1.088635
C12	C14	1.507589
C12	H27	1.090580
C13	H30	1.092226
C13	H29	1.089195
C13	C15	1.507399
C14	H33	1.089931
C14	H31	1.089951
C14	H32	1.090606
C15	H35	1.089704
C15	H34	1.090119
C15	H36	1.089806

Solvation input


CPCM Dielectric	-0.01872048Eh
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	-2042.18587397	Eh
Nuclear Repulsion	1722.01660588	Eh
Electronic Energy	-3764.20247985	Eh
One Electron Energy	-6239.82141953	Eh
Two Electron Energy	2475.61893969	Eh
Potential Energy	-4079.17291764	Eh
Kinetic Energy	2036.98704367	Eh
Virial Ratio	2.00255222
Dispersion correction	-0.017716088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23505	-8.46403	0.77102
y	-5.85608	6.00277	0.14669
z	-11.61388	11.27408	-0.33981
μ [Debye]			2.17387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18587397	Eh
Final Single Point Energy	-2042.20359006
CPCM Dielectric	-0.01872048	Eh
Nuclear Repulsion	1722.01660588	Eh
Dispersion correction	-0.017716088	Eh

Report data

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