Tebupirimfos_CONF469_water

Title:	Tebupirimfos_CONF469_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392774
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_CONF469_water
S	1.300919	0.921954	2.059482
P	1.878333	0.097461	0.430580
O	3.186091	0.630053	-0.287162
O	0.812860	0.234619	-0.805065
O	2.153050	-1.454815	0.585470
N	-2.632355	0.970235	-0.030372
N	-2.433334	-1.322164	-0.508874
C	-4.627393	-0.406837	0.097250
C	-5.100156	-1.840002	-0.127268
C	-5.400483	0.526398	-0.840980
C	-4.906772	-0.012784	1.552456
C	-3.141858	-0.254651	-0.166692
C	3.356443	2.045837	-0.606865
C	-0.527733	0.063361	-0.579429
C	-1.337755	1.130693	-0.232442
C	-1.130819	-1.167931	-0.712487
C	4.383011	2.623177	0.338158
C	3.756684	2.129316	-2.060268
C	2.661329	-2.280752	-0.495071
C	2.235760	-3.701283	-0.239245
H	-4.942849	-2.168542	-1.154717
H	-6.170295	-1.901457	0.077554
H	-4.599167	-2.547861	0.532765
H	-5.142292	1.572014	-0.677189
H	-5.204776	0.289493	-1.888499
H	-6.473208	0.418175	-0.671602
H	-5.970429	-0.124802	1.770040
H	-4.634678	1.023025	1.752713
H	-4.357491	-0.647997	2.249944
H	2.402178	2.561065	-0.464540
H	-0.927696	2.128676	-0.124500
H	-0.557838	-2.045921	-0.992295
H	5.347985	2.126726	0.227326
H	4.521606	3.682588	0.122206
H	4.059783	2.533878	1.375228
H	4.702456	1.617585	-2.242740
H	3.880904	3.174569	-2.342626
H	2.993900	1.697777	-2.708128
H	2.275780	-1.931797	-1.454324
H	3.747558	-2.189728	-0.508545
H	1.150824	-3.804336	-0.258653
H	2.646804	-4.339200	-1.021669
H	2.607020	-4.067394	0.717605

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	1.914815
P2	O4	1.637334
P2	O5	1.583989
P2	O3	1.583995
O3	C13	1.461395
O4	C14	1.370194
O5	C19	1.451926
N6	C15	1.320064
N6	C12	1.333612
N7	C16	1.327325
N7	C12	1.326152
C8	C9	1.525738
C8	C12	1.516456
C8	C11	1.533282
C8	C10	1.532603
C9	H23	1.089816
C9	H22	1.091296
C9	H21	1.090108
C10	H25	1.091660
C10	H26	1.091394
C10	H24	1.089405
C11	H27	1.091447
C11	H28	1.089513
C11	H29	1.091648
C13	H30	1.093772
C13	C18	1.509815
C13	C17	1.510044
C14	C15	1.384100
C14	C16	1.377497
C15	H31	1.084329
C16	H32	1.085111
C17	H34	1.090044
C17	H35	1.089938
C17	H33	1.090836
C18	H37	1.089821
C18	H36	1.090710
C18	H38	1.089857
C19	H40	1.090119
C19	H39	1.091139
C19	C20	1.504814
C20	H41	1.089992
C20	H43	1.089694
C20	H42	1.089992

Solvation input


CPCM Dielectric	-0.02683726Eh
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	-1584.18738812	Eh
Nuclear Repulsion	1998.84746632	Eh
Electronic Energy	-3583.03485444	Eh
One Electron Energy	-6146.63498703	Eh
Two Electron Energy	2563.60013259	Eh
Potential Energy	-3163.11046603	Eh
Kinetic Energy	1578.92307791	Eh
Virial Ratio	2.00333411
Dispersion correction	-0.020989479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83915	11.30370	1.46455
y	-2.98222	2.78380	-0.19843
z	-8.12217	6.01343	-2.10874
μ [Debye]			6.54534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18738812	Eh
Final Single Point Energy	-1584.2083776
CPCM Dielectric	-0.02683726	Eh
Nuclear Repulsion	1998.84746632	Eh
Dispersion correction	-0.020989479	Eh

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