Tebupirimfos_CONF90_water

Title:	Tebupirimfos_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392748
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_CONF90_water
S	1.555312	0.522421	1.878195
P	1.774940	-0.005034	0.047328
O	3.066835	0.501153	-0.718981
O	0.614890	0.505660	-0.976708
O	1.752632	-1.562600	-0.267479
N	-2.641418	-1.062719	-0.933258
N	-2.718925	0.895850	0.362336
C	-4.738581	-0.438610	0.178836
C	-4.877509	-0.555602	1.701415
C	-5.266952	-1.716391	-0.467193
C	-5.568742	0.750368	-0.319608
C	-3.279870	-0.196321	-0.157348
C	3.748635	1.748524	-0.400576
C	-0.705340	0.260622	-0.685839
C	-1.359523	-0.841047	-1.194427
C	-1.444589	1.125578	0.102798
C	5.124710	1.647605	-1.016329
C	2.954318	2.927502	-0.919013
C	2.322683	-2.537543	0.632801
C	3.828561	-2.462213	0.691742
H	-5.920139	-0.738489	1.967642
H	-4.560102	0.354928	2.208956
H	-4.284923	-1.384952	2.092643
H	-4.727146	-2.602001	-0.131145
H	-6.315759	-1.848319	-0.196107
H	-5.210966	-1.681754	-1.555329
H	-5.268166	1.684070	0.154892
H	-6.623750	0.587512	-0.092515
H	-5.478037	0.874829	-1.400425
H	3.837203	1.810778	0.687054
H	-0.848245	-1.552900	-1.833346
H	-0.999052	2.022750	0.518285
H	5.071257	1.576563	-2.103628
H	5.696262	2.540891	-0.766530
H	5.670889	0.784835	-0.634687
H	2.793231	2.854337	-1.995369
H	3.505705	3.846861	-0.722358
H	1.986156	3.019852	-0.425666
H	1.882421	-2.408726	1.623325
H	1.994331	-3.497296	0.239996
H	4.274530	-2.542350	-0.299407
H	4.177660	-1.541994	1.161366
H	4.196349	-3.294070	1.292473

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	1.917947
P2	O4	1.629470
P2	O5	1.589218
P2	O3	1.585070
O3	C13	1.456766
O4	C14	1.373920
O5	C19	1.444291
N6	C15	1.326877
N6	C12	1.326764
N7	C16	1.320631
N7	C12	1.333255
C8	C12	1.516430
C8	C11	1.533389
C8	C9	1.533374
C8	C10	1.526189
C9	H21	1.091514
C9	H23	1.091805
C9	H22	1.089683
C10	H25	1.091278
C10	H26	1.090126
C10	H24	1.090240
C11	H29	1.091734
C11	H28	1.091391
C11	H27	1.089631
C13	H30	1.093005
C13	C18	1.513177
C13	C17	1.510933
C14	C16	1.384408
C14	C15	1.378511
C15	H31	1.084600
C16	H32	1.084459
C17	H33	1.090928
C17	H34	1.089510
C17	H35	1.090107
C18	H37	1.089918
C18	H36	1.090800
C18	H38	1.090531
C19	H39	1.091587
C19	C20	1.508913
C19	H40	1.087767
C20	H42	1.090514
C20	H43	1.090015
C20	H41	1.089810

Solvation input


CPCM Dielectric	-0.02148590Eh
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	-1584.18646701	Eh
Nuclear Repulsion	2001.64836021	Eh
Electronic Energy	-3585.83482722	Eh
One Electron Energy	-6152.64373825	Eh
Two Electron Energy	2566.80891102	Eh
Potential Energy	-3163.10849323	Eh
Kinetic Energy	1578.92202622	Eh
Virial Ratio	2.00333420
Dispersion correction	-0.020829899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.42902	8.08369	1.65467
y	-1.13411	0.96466	-0.16945
z	-0.31341	-0.12596	-0.43936
μ [Debye]			4.37284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18646701	Eh
Final Single Point Energy	-1584.20729691
CPCM Dielectric	-0.0214859	Eh
Nuclear Repulsion	2001.64836021	Eh
Dispersion correction	-0.020829899	Eh

Report data

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