Terbufos_CONF501_water

Title:	Terbufos_CONF501_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390925
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_CONF501_water
S	3.123410	-0.115882	0.512112
S	0.364776	1.017471	1.182645
S	-0.985951	0.666387	-1.946717
P	-1.267646	0.588947	-0.037409
O	-1.748395	-0.812998	0.558491
O	-2.409724	1.557240	0.533459
C	2.799862	-1.657281	-0.447879
C	3.877451	-2.617871	0.045167
C	1.418561	-2.223485	-0.158072
C	2.969068	-1.396787	-1.937214
C	1.809907	1.013812	0.048031
C	-2.859613	-1.540379	-0.014009
C	-2.409170	2.967835	0.234403
C	-2.671484	-3.001789	0.296042
C	-3.833476	3.456006	0.196151
H	3.777248	-2.827975	1.110873
H	3.787289	-3.564896	-0.490015
H	4.881882	-2.231185	-0.135276
H	0.634036	-1.600008	-0.583309
H	1.237114	-2.337817	0.910043
H	1.327240	-3.207740	-0.623980
H	2.228674	-0.690624	-2.316123
H	3.960815	-1.007385	-2.166225
H	2.835293	-2.329118	-2.491336
H	2.224299	2.019409	0.092437
H	1.461736	0.854295	-0.973511
H	-3.784311	-1.156579	0.418897
H	-2.892940	-1.375472	-1.092888
H	-1.833943	3.480332	1.006898
H	-1.919892	3.146765	-0.725797
H	-1.755656	-3.388051	-0.152494
H	-2.640716	-3.185421	1.369967
H	-3.510183	-3.563920	-0.114473
H	-4.400197	2.969373	-0.597465
H	-4.343742	3.289593	1.144837
H	-3.835797	4.528182	0.000251

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	1.844499
S1	C11	1.793563
S2	C11	1.837326
S2	P4	2.082538
S3	P4	1.931529
P4	O5	1.597394
P4	O6	1.602443
O5	C12	1.446252
O6	C13	1.441948
C7	C10	1.521383
C7	C9	1.520713
C7	C8	1.525459
C8	H18	1.091315
C8	H16	1.090832
C8	H17	1.091515
C9	H21	1.092780
C9	H20	1.089433
C9	H19	1.088591
C10	H23	1.089790
C10	H22	1.091064
C10	H24	1.092789
C11	H25	1.088539
C11	H26	1.090971
C12	H27	1.090769
C12	C14	1.505737
C12	H28	1.091918
C13	H29	1.091003
C13	C15	1.506128
C13	H30	1.092425
C14	H32	1.089946
C14	H31	1.090470
C14	H33	1.089922
C15	H36	1.089928
C15	H34	1.089867
C15	H35	1.089986

Solvation input


CPCM Dielectric	-0.01745880Eh
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	-2042.18662416	Eh
Nuclear Repulsion	1698.57376614	Eh
Electronic Energy	-3740.76039030	Eh
One Electron Energy	-6192.55784739	Eh
Two Electron Energy	2451.79745709	Eh
Potential Energy	-4079.15726950	Eh
Kinetic Energy	2036.97064534	Eh
Virial Ratio	2.00256065
Dispersion correction	-0.017972192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43435	-0.36348	-0.79784
y	-12.51181	12.35809	-0.15371
z	-4.71425	4.49641	-0.21785
μ [Debye]			2.13818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18662416	Eh
Final Single Point Energy	-2042.20459636
CPCM Dielectric	-0.0174588	Eh
Nuclear Repulsion	1698.57376614	Eh
Dispersion correction	-0.017972192	Eh

Report data

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