Terbufos_CONF537_water

Title:	Terbufos_CONF537_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390902
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_CONF537_water
S	3.015587	0.778993	0.586003
S	0.469792	0.486510	-0.987804
S	-2.615762	-0.189862	-2.020447
P	-1.489362	0.029859	-0.474863
O	-1.297366	-1.247205	0.470817
O	-1.948976	1.135069	0.597566
C	3.472618	-1.007956	0.405664
C	3.608849	-1.360796	-1.070449
C	4.829847	-1.119557	1.094587
C	2.465360	-1.917532	1.088722
C	1.226149	0.819667	0.654909
C	-2.394127	-2.123445	0.812632
C	-2.627601	2.348762	0.216291
C	-3.405676	-1.488436	1.734953
C	-1.737728	3.324931	-0.514020
H	3.936965	-2.398110	-1.174767
H	2.662546	-1.256311	-1.600290
H	4.345937	-0.726764	-1.564236
H	4.756538	-0.913644	2.162666
H	5.564767	-0.435447	0.665494
H	5.216952	-2.133001	0.970696
H	2.835455	-2.944449	1.052883
H	2.320869	-1.654315	2.137354
H	1.494859	-1.910174	0.591787
H	0.837814	0.125486	1.396719
H	0.961581	1.830943	0.961500
H	-2.867277	-2.475698	-0.106010
H	-1.917442	-2.975948	1.292461
H	-3.503172	2.094515	-0.383654
H	-2.976460	2.774068	1.155374
H	-4.106211	-2.257815	2.060334
H	-2.933370	-1.071406	2.624169
H	-3.984962	-0.706710	1.244058
H	-2.287793	4.255767	-0.656087
H	-0.835753	3.554666	0.053860
H	-1.447271	2.962156	-1.499740

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	1.853264
S1	C11	1.791226
S2	C11	1.838906
S2	P4	2.076035
S3	P4	1.925067
P4	O6	1.607121
P4	O5	1.600645
O5	C12	1.444825
O6	C13	1.441858
C7	C9	1.526152
C7	C8	1.523799
C7	C10	1.519363
C8	H16	1.092961
C8	H17	1.089559
C8	H18	1.090468
C9	H20	1.091895
C9	H19	1.090214
C9	H21	1.091910
C10	H22	1.092160
C10	H23	1.090775
C10	H24	1.090353
C11	H26	1.089345
C11	H25	1.087646
C12	H27	1.091722
C12	H28	1.088221
C12	C14	1.509021
C13	H30	1.088331
C13	C15	1.509349
C13	H29	1.091421
C14	H33	1.089792
C14	H32	1.089813
C14	H31	1.090214
C15	H35	1.090332
C15	H36	1.089777
C15	H34	1.090509

Solvation input


CPCM Dielectric	-0.01935258Eh
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	-2042.18630084	Eh
Nuclear Repulsion	1700.32123670	Eh
Electronic Energy	-3742.50753754	Eh
One Electron Energy	-6195.72208118	Eh
Two Electron Energy	2453.21454364	Eh
Potential Energy	-4079.14528704	Eh
Kinetic Energy	2036.95898620	Eh
Virial Ratio	2.00256623
Dispersion correction	-0.018171948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.62088	-8.72474	-0.10385
y	-5.73840	5.47899	-0.25942
z	11.88456	-9.88556	1.99900
μ [Debye]			5.13045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18630084	Eh
Final Single Point Energy	-2042.20447279
CPCM Dielectric	-0.01935258	Eh
Nuclear Repulsion	1700.3212367	Eh
Dispersion correction	-0.018171948	Eh

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