Terbufos_CONF205_water

Title:	Terbufos_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391117
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_CONF205_water
S	2.031011	0.038631	-1.002984
S	-0.110608	-1.533643	0.602559
S	-1.600495	0.121324	-1.969595
P	-1.381251	-0.027605	-0.058792
O	-2.701548	-0.356891	0.790857
O	-0.860936	1.265751	0.716471
C	3.363495	0.087407	0.267580
C	4.026005	1.443659	0.039469
C	2.798369	0.019949	1.678743
C	4.365946	-1.032855	0.029619
C	1.166178	-1.503744	-0.710979
C	-3.587824	-1.436433	0.435590
C	-1.088303	2.619253	0.266641
C	-4.965845	-1.107203	0.946984
C	0.214551	3.375583	0.295104
H	4.859008	1.560364	0.735241
H	4.424535	1.539753	-0.972044
H	3.330437	2.266669	0.213440
H	2.367115	-0.955145	1.903013
H	2.028970	0.775333	1.841289
H	3.602864	0.193803	2.397564
H	5.168327	-0.973996	0.768711
H	3.912033	-2.020057	0.128352
H	4.814987	-0.962755	-0.961023
H	0.684855	-1.778140	-1.648508
H	1.852958	-2.309809	-0.451417
H	-3.598899	-1.566906	-0.648759
H	-3.210951	-2.357810	0.883200
H	-1.509733	2.614707	-0.739773
H	-1.823137	3.063645	0.938075
H	-5.360901	-0.207492	0.475267
H	-5.639650	-1.931706	0.714308
H	-4.971547	-0.967313	2.028008
H	0.656071	3.384225	1.291928
H	0.933825	2.947834	-0.402733
H	0.031441	4.410152	0.003533

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	1.841800
S1	C11	1.792240
S2	P4	2.078478
S2	C11	1.832064
S3	P4	1.929097
P4	O6	1.595158
P4	O5	1.604218
O5	C12	1.441218
O6	C13	1.444303
C7	C8	1.526556
C7	C9	1.521611
C7	C10	1.522012
C8	H17	1.091430
C8	H18	1.091525
C8	H16	1.091610
C9	H19	1.089534
C9	H21	1.092768
C9	H20	1.090413
C10	H23	1.091033
C10	H24	1.089919
C10	H22	1.092491
C11	H25	1.089002
C11	H26	1.090312
C12	H27	1.092226
C12	H28	1.091478
C12	C14	1.506273
C13	C15	1.506743
C13	H29	1.091097
C13	H30	1.090087
C14	H32	1.089934
C14	H33	1.090053
C14	H31	1.089984
C15	H34	1.090263
C15	H36	1.090356
C15	H35	1.089633

Solvation input


CPCM Dielectric	-0.01942884Eh
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	-2042.18679737	Eh
Nuclear Repulsion	1724.57692045	Eh
Electronic Energy	-3766.76371782	Eh
One Electron Energy	-6245.02354584	Eh
Two Electron Energy	2478.25982802	Eh
Potential Energy	-4079.16986289	Eh
Kinetic Energy	2036.98306552	Eh
Virial Ratio	2.00255463
Dispersion correction	-0.017958334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.03260	-12.43635	0.59625
y	5.99483	-6.28108	-0.28625
z	8.51244	-7.41302	1.09942
μ [Debye]			3.26120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18679737	Eh
Final Single Point Energy	-2042.20475571
CPCM Dielectric	-0.01942884	Eh
Nuclear Repulsion	1724.57692045	Eh
Dispersion correction	-0.017958334	Eh

Report data

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