Tebupirimfos_CONF30_water

Title:	Tebupirimfos_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392846
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF30_water
S	1.743076	-0.036486	1.831953
P	1.936344	-0.271685	-0.063996
O	1.937550	0.987422	-1.021701
O	0.728546	-1.116824	-0.767144
O	3.193751	-1.099896	-0.565489
N	-2.568307	-0.970455	0.699489
N	-2.466942	0.535921	-1.101665
C	-4.539611	0.384691	0.149618
C	-5.355345	0.153005	-1.127220
C	-4.541178	1.880016	0.490240
C	-5.183206	-0.388353	1.297005
C	-3.107913	-0.051150	-0.091691
C	2.574628	2.279914	-0.809984
C	-0.571763	-0.744518	-0.535433
C	-1.306316	-1.314892	0.483296
C	-1.209112	0.197315	-1.323376
C	1.702795	3.153605	0.065039
C	3.994690	2.145701	-0.304404
C	3.817071	-2.144997	0.209403
C	2.985982	-3.403099	0.258044
H	-5.357128	-0.900430	-1.413994
H	-4.970228	0.730660	-1.966863
H	-6.391779	0.453839	-0.965076
H	-3.963025	2.083020	1.393872
H	-4.124691	2.480269	-0.318567
H	-5.562653	2.221929	0.665959
H	-5.212494	-1.460955	1.103776
H	-6.212040	-0.048893	1.427953
H	-4.662889	-0.232106	2.242071
H	2.597365	2.697157	-1.816796
H	-0.874001	-2.073093	1.127125
H	-0.699584	0.674089	-2.153607
H	1.697135	2.815512	1.100658
H	2.087185	4.173516	0.044199
H	0.675410	3.176826	-0.300269
H	4.035291	1.743621	0.708948
H	4.451479	3.135045	-0.283063
H	4.599539	1.518505	-0.959019
H	4.767655	-2.324529	-0.288451
H	4.026800	-1.771093	1.212863
H	2.742226	-3.762970	-0.741225
H	3.559741	-4.180689	0.762451
H	2.060989	-3.262794	0.817862

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	P2	1.920233
P2	O4	1.633234
P2	O5	1.586979
P2	O3	1.581945
O3	C13	1.456444
O4	C14	1.372263
O5	C19	1.442644
N6	C15	1.325895
N6	C12	1.327502
N7	C16	1.321343
N7	C12	1.332495
C8	C9	1.532780
C8	C10	1.533631
C8	C12	1.515898
C8	C11	1.525880
C9	H22	1.089496
C9	H23	1.091324
C9	H21	1.091773
C10	H25	1.089924
C10	H26	1.091418
C10	H24	1.091798
C11	H27	1.090262
C11	H29	1.090088
C11	H28	1.091274
C13	H30	1.090082
C13	C18	1.513341
C13	C17	1.512975
C14	C15	1.379385
C14	C16	1.383516
C15	H31	1.084565
C16	H32	1.084535
C17	H35	1.090646
C17	H34	1.090141
C17	H33	1.089424
C18	H37	1.089914
C18	H38	1.089834
C18	H36	1.090962
C19	H40	1.091202
C19	C20	1.508607
C19	H39	1.087980
C20	H42	1.090079
C20	H43	1.090272
C20	H41	1.089708

Solvation input


CPCM Dielectric	-0.02137551Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18220453	Eh
Nuclear Repulsion	2024.30601145	Eh
Electronic Energy	-3608.48821597	Eh
One Electron Energy	-6198.10957426	Eh
Two Electron Energy	2589.62135828	Eh
Potential Energy	-3163.11420085	Eh
Kinetic Energy	1578.93199632	Eh
Virial Ratio	2.00332516
Dispersion correction	-0.021587705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.74097	13.33674	1.59577
y	7.72612	-7.49793	0.22819
z	1.28295	-1.98541	-0.70245
μ [Debye]			4.46950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18220453	Eh
Final Single Point Energy	-1584.20379223
CPCM Dielectric	-0.02137551	Eh
Nuclear Repulsion	2024.30601145	Eh
Dispersion correction	-0.021587705	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License