Terbufos_CONF290_water

Title:	Terbufos_CONF290_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391046
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_CONF290_water
S	2.688606	-1.579503	0.409773
S	-0.132832	-0.703615	0.847778
S	-0.898771	0.637372	-2.201474
P	-1.535225	0.141202	-0.453139
O	-2.792582	-0.832795	-0.553702
O	-2.109542	1.316834	0.472834
C	3.479404	-0.032511	-0.215661
C	2.656392	1.200415	0.127425
C	4.820694	0.006770	0.510374
C	3.700105	-0.128506	-1.718555
C	1.038514	-1.532433	-0.292891
C	-3.469499	-1.389710	0.596248
C	-1.314670	2.480615	0.780829
C	-4.757443	-0.659584	0.879484
C	-2.220291	3.527189	1.374457
H	3.215978	2.093763	-0.161551
H	1.707649	1.225684	-0.410806
H	2.445235	1.264917	1.194868
H	5.424631	-0.877775	0.299033
H	4.694398	0.085620	1.591140
H	5.386993	0.878351	0.176961
H	4.304914	-0.996855	-1.980123
H	2.759934	-0.189565	-2.268912
H	4.221544	0.764728	-2.071798
H	1.023411	-1.024445	-1.258178
H	0.710333	-2.559387	-0.444407
H	-3.660733	-2.431577	0.343243
H	-2.814115	-1.383291	1.469886
H	-0.526490	2.199650	1.482469
H	-0.839855	2.849497	-0.130980
H	-5.277449	-1.169565	1.690974
H	-4.586018	0.370025	1.190358
H	-5.416888	-0.658900	0.011716
H	-2.985605	3.842963	0.666088
H	-2.706339	3.170507	2.282463
H	-1.624937	4.401735	1.636270

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	1.846541
S1	C11	1.794089
S2	C11	1.833062
S2	P4	2.091126
S3	P4	1.925600
P4	O5	1.593653
P4	O6	1.602928
O5	C12	1.445945
O6	C13	1.442591
C7	C8	1.521566
C7	C9	1.525690
C7	C10	1.522043
C8	H16	1.093030
C8	H17	1.091075
C8	H18	1.090038
C9	H21	1.091564
C9	H20	1.090973
C9	H19	1.091707
C10	H22	1.090065
C10	H23	1.091120
C10	H24	1.092953
C11	H26	1.088712
C11	H25	1.090898
C12	H28	1.092160
C12	C14	1.507351
C12	H27	1.089068
C13	C15	1.505942
C13	H30	1.092208
C13	H29	1.092002
C14	H32	1.089093
C14	H31	1.090414
C14	H33	1.089903
C15	H36	1.089873
C15	H35	1.089926
C15	H34	1.089590

Solvation input


CPCM Dielectric	-0.01934005Eh
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	-2042.18768073	Eh
Nuclear Repulsion	1691.40425286	Eh
Electronic Energy	-3733.59193359	Eh
One Electron Energy	-6177.83360461	Eh
Two Electron Energy	2444.24167102	Eh
Potential Energy	-4079.15331606	Eh
Kinetic Energy	2036.96563533	Eh
Virial Ratio	2.00256364
Dispersion correction	-0.017658759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.67827	-7.61154	0.06673
y	10.20584	-9.72340	0.48244
z	6.43334	-5.00821	1.42513
μ [Debye]			3.82810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18768073	Eh
Final Single Point Energy	-2042.20533949
CPCM Dielectric	-0.01934005	Eh
Nuclear Repulsion	1691.40425286	Eh
Dispersion correction	-0.017658759	Eh

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