Tebupirimfos_CONF168_water

Title:	Tebupirimfos_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392884
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_CONF168_water
S	1.665038	-0.592864	2.254762
P	2.065888	-0.185553	0.428208
O	2.432478	1.334335	0.186168
O	0.862012	-0.501691	-0.630975
O	3.244564	-0.976314	-0.286898
N	-2.676320	-0.996592	-0.826067
N	-2.294673	0.930549	0.456817
C	-4.601736	0.210668	0.028599
C	-5.182901	-1.054114	0.669491
C	-5.207971	0.397415	-1.367475
C	-4.961610	1.416070	0.891725
C	-3.101184	0.046630	-0.113167
C	2.703694	1.901754	-1.137950
C	-0.464273	-0.282608	-0.404742
C	-1.375175	-1.164041	-0.964178
C	-0.984261	0.777222	0.312310
C	1.726445	3.033449	-1.351209
C	4.148595	2.340665	-1.163468
C	3.616538	-2.324410	0.080021
C	2.592323	-3.350080	-0.335493
H	-4.756719	-1.232207	1.658791
H	-5.000701	-1.938435	0.059635
H	-6.262839	-0.948756	0.788064
H	-4.811479	1.288905	-1.857356
H	-5.011094	-0.458258	-2.012879
H	-6.290526	0.514211	-1.291486
H	-4.568659	1.328565	1.904985
H	-6.047701	1.493714	0.965705
H	-4.593815	2.350754	0.468262
H	2.542818	1.137978	-1.902265
H	-1.032422	-2.015194	-1.543684
H	-0.354060	1.528519	0.774878
H	1.848968	3.812331	-0.597460
H	1.899702	3.481705	-2.329658
H	0.694713	2.681124	-1.326501
H	4.823255	1.501101	-0.996059
H	4.345487	3.104001	-0.409575
H	4.381672	2.764480	-2.140302
H	4.564209	-2.492095	-0.427326
H	3.798027	-2.361311	1.155400
H	2.989649	-4.342696	-0.121757
H	1.657702	-3.246798	0.216339
H	2.378882	-3.298571	-1.402753

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	1.913866
P2	O3	1.582097
P2	O4	1.634359
P2	O5	1.589326
O3	C13	1.465882
O4	C14	1.363162
O5	C19	1.445807
N6	C12	1.333060
N6	C15	1.319126
N7	C16	1.327242
N7	C12	1.325388
C8	C10	1.533433
C8	C11	1.525611
C8	C12	1.516134
C8	C9	1.532374
C9	H22	1.089562
C9	H23	1.091525
C9	H21	1.091816
C10	H24	1.091762
C10	H26	1.091486
C10	H25	1.089717
C11	H29	1.090059
C11	H27	1.090304
C11	H28	1.091373
C13	H30	1.092434
C13	C18	1.510309
C13	C17	1.510374
C14	C15	1.385509
C14	C16	1.381228
C15	H31	1.085250
C16	H32	1.084237
C17	H35	1.090511
C17	H34	1.090098
C17	H33	1.090783
C18	H38	1.090022
C18	H37	1.090781
C18	H36	1.089981
C19	H40	1.091210
C19	C20	1.507868
C19	H39	1.087934
C20	H41	1.090338
C20	H43	1.089612
C20	H42	1.090276

Solvation input


CPCM Dielectric	-0.02481236Eh
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	-1584.18591867	Eh
Nuclear Repulsion	2008.04271462	Eh
Electronic Energy	-3592.22863330	Eh
One Electron Energy	-6164.96425929	Eh
Two Electron Energy	2572.73562600	Eh
Potential Energy	-3163.09343327	Eh
Kinetic Energy	1578.90751460	Eh
Virial Ratio	2.00334307
Dispersion correction	-0.021441584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.24342	15.58873	1.34532
y	4.53825	-4.69460	-0.15635
z	-10.18047	8.10629	-2.07418
μ [Debye]			6.29656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18591867	Eh
Final Single Point Energy	-1584.20736026
CPCM Dielectric	-0.02481236	Eh
Nuclear Repulsion	2008.04271462	Eh
Dispersion correction	-0.021441584	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License