Tebupirimfos_CONF56_water

Title:	Tebupirimfos_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392767
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_CONF56_water
S	1.753890	-0.311920	1.818499
P	1.935539	-0.054667	-0.073051
O	3.106236	0.884908	-0.579089
O	0.664282	0.635840	-0.816103
O	2.098418	-1.342978	-0.988241
N	-2.856344	1.133998	-0.378000
N	-2.400223	-1.134729	0.007298
C	-4.712480	-0.336699	0.168794
C	-5.466546	-0.052261	-1.135758
C	-5.199785	0.621245	1.261172
C	-4.997946	-1.770865	0.604060
C	-3.233850	-0.107841	-0.074357
C	3.668721	1.974447	0.207636
C	-0.639707	0.336604	-0.537992
C	-1.574494	1.356350	-0.598019
C	-1.111967	-0.923983	-0.228613
C	4.992532	2.317709	-0.434529
C	2.710861	3.144196	0.247472
C	3.007901	-2.411819	-0.635883
C	2.242225	-3.602736	-0.121371
H	-6.534726	-0.227255	-0.995513
H	-5.126113	-0.705069	-1.941850
H	-5.339162	0.980278	-1.460925
H	-5.073217	1.664730	0.975317
H	-6.261303	0.456022	1.453371
H	-4.664890	0.460140	2.199308
H	-4.699825	-2.499006	-0.149965
H	-6.069875	-1.889671	0.770583
H	-4.490405	-2.025534	1.535087
H	3.838627	1.599350	1.220004
H	-1.270129	2.369150	-0.841012
H	-0.463019	-1.790545	-0.174964
H	5.484553	3.094326	0.150415
H	5.657576	1.454661	-0.466068
H	4.859736	2.695072	-1.449449
H	3.170239	3.964957	0.798391
H	1.778560	2.895579	0.756185
H	2.477635	3.501150	-0.756439
H	3.548058	-2.651799	-1.550326
H	3.738899	-2.068245	0.098830
H	2.938230	-4.421590	0.062294
H	1.733558	-3.376751	0.815510
H	1.506470	-3.947401	-0.848007

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	1.917586
P2	O4	1.626352
P2	O3	1.584111
P2	O5	1.588662
O3	C13	1.456853
O4	C14	1.366483
O5	C19	1.446975
N6	C12	1.332994
N6	C15	1.319465
N7	C12	1.325179
N7	C16	1.326526
C8	C12	1.515864
C8	C11	1.525706
C8	C10	1.532453
C8	C9	1.533420
C9	H23	1.089999
C9	H21	1.091467
C9	H22	1.091713
C10	H24	1.089309
C10	H25	1.091357
C10	H26	1.091864
C11	H28	1.091273
C11	H29	1.090534
C11	H27	1.089779
C13	H30	1.092911
C13	C18	1.512414
C13	C17	1.510854
C14	C15	1.384670
C14	C16	1.381240
C15	H31	1.085103
C16	H32	1.083947
C17	H33	1.089669
C17	H34	1.090014
C17	H35	1.090917
C18	H36	1.090041
C18	H37	1.090772
C18	H38	1.090710
C19	C20	1.506408
C19	H39	1.088837
C19	H40	1.091881
C20	H43	1.090013
C20	H41	1.090265
C20	H42	1.089751

Solvation input


CPCM Dielectric	-0.02223952Eh
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	-1584.18543508	Eh
Nuclear Repulsion	1993.89891625	Eh
Electronic Energy	-3578.08435132	Eh
One Electron Energy	-6137.01940481	Eh
Two Electron Energy	2558.93505349	Eh
Potential Energy	-3163.11311712	Eh
Kinetic Energy	1578.92768204	Eh
Virial Ratio	2.00332995
Dispersion correction	-0.020652396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.62024	12.38284	1.76260
y	-0.19639	0.37636	0.17998
z	0.32157	-0.89623	-0.57466
μ [Debye]			4.73441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18543508	Eh
Final Single Point Energy	-1584.20608747
CPCM Dielectric	-0.02223952	Eh
Nuclear Repulsion	1993.89891625	Eh
Dispersion correction	-0.020652396	Eh

Report data

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