Tebupirimfos_CONF187_water

Title:	Tebupirimfos_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392878
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_CONF187_water
S	1.452282	0.635731	1.804400
P	1.754111	-0.027484	0.029056
O	3.043952	0.461987	-0.750579
O	0.601788	0.357120	-1.057614
O	1.808681	-1.604952	-0.154347
N	-2.738692	0.983798	0.167600
N	-2.665103	-1.166797	-0.778530
C	-4.762438	-0.357251	0.202877
C	-4.891481	-0.286642	1.729401
C	-5.309347	-1.697243	-0.280104
C	-5.581855	0.772018	-0.431416
C	-3.301995	-0.178700	-0.164141
C	3.519017	1.842124	-0.680509
C	-0.722876	0.169650	-0.743002
C	-1.461286	1.159583	-0.116798
C	-1.380449	-0.998002	-1.065239
C	4.718589	1.887365	0.237571
C	3.830011	2.275791	-2.093729
C	2.401347	-2.472390	0.839056
C	3.903572	-2.345811	0.895477
H	-4.307896	-1.071419	2.214823
H	-5.934822	-0.420879	2.020666
H	-4.558050	0.674245	2.120513
H	-4.783675	-2.541745	0.164882
H	-6.360384	-1.778589	0.001915
H	-5.251072	-1.797803	-1.364001
H	-6.636737	0.650934	-0.179139
H	-5.497980	0.760945	-1.519803
H	-5.266654	1.752744	-0.077544
H	2.722257	2.470816	-0.273392
H	-1.010798	2.109948	0.147051
H	-0.868457	-1.809579	-1.570423
H	5.097735	2.908031	0.290382
H	4.457297	1.576426	1.249055
H	5.521631	1.247550	-0.130651
H	4.171564	3.310683	-2.086831
H	2.947938	2.219013	-2.731334
H	4.619851	1.664225	-2.531891
H	1.949894	-2.261755	1.810362
H	2.104382	-3.474804	0.538445
H	4.290208	-3.099143	1.582089
H	4.358426	-2.516727	-0.079922
H	4.223506	-1.371640	1.266722

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	1.919063
P2	O4	1.629914
P2	O5	1.589031
P2	O3	1.584646
O3	C13	1.461292
O4	C14	1.374358
O5	C19	1.445874
N6	C15	1.320435
N6	C12	1.333703
N7	C16	1.327038
N7	C12	1.326439
C8	C9	1.533595
C8	C10	1.525765
C8	C12	1.516402
C8	C11	1.532651
C9	H23	1.089701
C9	H22	1.091520
C9	H21	1.091825
C10	H25	1.091252
C10	H26	1.090111
C10	H24	1.089737
C11	H28	1.091670
C11	H27	1.091367
C11	H29	1.089220
C13	H30	1.093538
C13	C18	1.510621
C13	C17	1.511255
C14	C15	1.384683
C14	C16	1.378278
C15	H31	1.084320
C16	H32	1.084437
C17	H33	1.090092
C17	H34	1.089980
C17	H35	1.090792
C18	H36	1.089820
C18	H38	1.090801
C18	H37	1.089870
C19	H39	1.091610
C19	C20	1.508604
C19	H40	1.087837
C20	H43	1.090500
C20	H41	1.090153
C20	H42	1.089728

Solvation input


CPCM Dielectric	-0.02173635Eh
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	-1584.18633780	Eh
Nuclear Repulsion	1997.62463201	Eh
Electronic Energy	-3581.81096981	Eh
One Electron Energy	-6144.57932860	Eh
Two Electron Energy	2562.76835879	Eh
Potential Energy	-3163.10282854	Eh
Kinetic Energy	1578.91649074	Eh
Virial Ratio	2.00333764
Dispersion correction	-0.020744635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.31264	6.92440	1.61175
y	-0.80980	0.70160	-0.10820
z	0.72432	-1.21396	-0.48964
μ [Debye]			4.29045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1863378	Eh
Final Single Point Energy	-1584.20708244
CPCM Dielectric	-0.02173635	Eh
Nuclear Repulsion	1997.62463201	Eh
Dispersion correction	-0.020744635	Eh

Report data

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