Terbufos_CONF485_water

Title:	Terbufos_CONF485_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390932
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_CONF485_water
S	2.834662	-1.079463	1.051608
S	0.269231	0.463849	1.042001
S	-0.935313	-0.026682	-2.129470
P	-1.332207	0.372348	-0.284544
O	-2.304365	-0.674170	0.445224
O	-1.983677	1.824175	-0.131913
C	3.621195	-0.509844	-0.518048
C	3.055789	0.824255	-0.979109
C	5.093211	-0.357722	-0.149137
C	3.458880	-1.563511	-1.602904
C	1.084662	-1.138821	0.669909
C	-3.412176	-1.301301	-0.234290
C	-2.423869	2.370708	1.134313
C	-4.525501	-0.335059	-0.553350
C	-3.440930	3.444369	0.852463
H	2.010806	0.748382	-1.281542
H	3.130468	1.585556	-0.203038
H	3.622248	1.170462	-1.847062
H	5.239998	0.392884	0.628530
H	5.653184	-0.037174	-1.029344
H	5.528321	-1.297567	0.193941
H	3.865516	-2.525810	-1.292649
H	2.414681	-1.708077	-1.884021
H	3.990465	-1.246707	-2.503288
H	0.912031	-1.401143	-0.374387
H	0.634823	-1.910996	1.290524
H	-3.046216	-1.792775	-1.137394
H	-3.752766	-2.072355	0.453962
H	-2.853580	1.585577	1.757994
H	-1.557847	2.784951	1.654315
H	-4.858425	0.201375	0.335517
H	-4.238616	0.388988	-1.315566
H	-5.376287	-0.896714	-0.939877
H	-4.323628	3.038852	0.358145
H	-3.758392	3.889073	1.795418
H	-3.025039	4.238572	0.232964

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	1.845784
S1	C11	1.792127
S2	C11	1.836282
S2	P4	2.081513
S3	P4	1.928860
P4	O5	1.604011
P4	O6	1.598597
O5	C12	1.443010
O6	C13	1.447686
C7	C9	1.525145
C7	C8	1.520553
C7	C10	1.521010
C8	H18	1.092739
C8	H16	1.090510
C8	H17	1.089698
C9	H19	1.090744
C9	H20	1.091368
C9	H21	1.091023
C10	H22	1.089785
C10	H23	1.090998
C10	H24	1.092538
C11	H25	1.090490
C11	H26	1.088013
C12	H28	1.088217
C12	H27	1.091362
C12	C14	1.508282
C13	H29	1.090899
C13	H30	1.091785
C13	C15	1.505523
C14	H32	1.089734
C14	H33	1.090273
C14	H31	1.090268
C15	H36	1.089726
C15	H34	1.089931
C15	H35	1.089820

Solvation input


CPCM Dielectric	-0.02055683Eh
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	-2042.18727311	Eh
Nuclear Repulsion	1685.80990728	Eh
Electronic Energy	-3727.99718040	Eh
One Electron Energy	-6166.91557296	Eh
Two Electron Energy	2438.91839256	Eh
Potential Energy	-4079.15736027	Eh
Kinetic Energy	2036.97008716	Eh
Virial Ratio	2.00256125
Dispersion correction	-0.017778732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91078	-2.99513	-1.08435
y	2.45798	-2.56940	-0.11142
z	-2.79699	3.65574	0.85875
μ [Debye]			3.52724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18727311	Eh
Final Single Point Energy	-2042.20505185
CPCM Dielectric	-0.02055683	Eh
Nuclear Repulsion	1685.80990728	Eh
Dispersion correction	-0.017778732	Eh

Report data

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