Tebupirimfos_CONF444_water

Title:	Tebupirimfos_CONF444_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392789
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_CONF444_water
S	1.451881	0.502306	2.197052
P	1.791952	-0.039654	0.392529
O	3.121059	0.443179	-0.321856
O	0.690599	0.489728	-0.699294
O	1.812893	-1.616155	0.223326
N	-2.700615	0.933822	0.463802
N	-2.587384	-1.011857	-0.849404
C	-4.736719	-0.379149	0.092741
C	-5.431029	-0.151713	-1.255814
C	-5.338505	0.568039	1.127522
C	-4.970474	-1.822023	0.549438
C	-3.251705	-0.136086	-0.096531
C	3.763302	1.731183	-0.092441
C	-0.644686	0.270888	-0.480443
C	-1.405117	1.140242	0.274646
C	-1.293830	-0.815512	-1.037185
C	5.173340	1.591489	-0.617285
C	2.990685	2.838911	-0.773440
C	2.157745	-2.288511	-1.017700
C	3.579884	-2.784951	-0.980203
H	-5.282340	0.869624	-1.611804
H	-6.505433	-0.315135	-1.154074
H	-5.062311	-0.833585	-2.022247
H	-5.248113	1.613887	0.836039
H	-6.401881	0.348647	1.238392
H	-4.875836	0.450409	2.108061
H	-6.037860	-1.991500	0.701541
H	-4.465188	-2.028374	1.495101
H	-4.622168	-2.547061	-0.184615
H	3.785897	1.901584	0.986996
H	-0.965936	2.024176	0.722927
H	-0.758777	-1.529147	-1.655418
H	5.181964	1.405381	-1.692243
H	5.718905	2.516771	-0.433692
H	5.708747	0.784386	-0.117215
H	2.882224	2.647899	-1.841805
H	3.532736	3.777200	-0.653525
H	2.000725	2.981084	-0.339712
H	1.457647	-3.118482	-1.094570
H	1.986646	-1.633118	-1.872754
H	4.301590	-1.969443	-0.957076
H	3.753333	-3.431079	-0.119880
H	3.769842	-3.371740	-1.879464

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	1.914595
P2	O4	1.638689
P2	O3	1.584298
P2	O5	1.585693
O3	C13	1.457416
O4	C14	1.370683
O5	C19	1.452973
N6	C15	1.325407
N6	C12	1.327545
N7	C16	1.321777
N7	C12	1.332334
C8	C9	1.533752
C8	C11	1.531372
C8	C12	1.516631
C8	C10	1.526461
C9	H21	1.091772
C9	H22	1.091514
C9	H23	1.090102
C10	H24	1.089464
C10	H25	1.091418
C10	H26	1.090576
C11	H29	1.088959
C11	H27	1.091408
C11	H28	1.091867
C13	H30	1.093038
C13	C17	1.511020
C13	C18	1.512534
C14	C15	1.379924
C14	C16	1.382611
C15	H31	1.084055
C16	H32	1.085251
C17	H34	1.089722
C17	H33	1.090984
C17	H35	1.090021
C18	H37	1.090223
C18	H36	1.090712
C18	H38	1.090116
C19	C20	1.506764
C19	H40	1.090840
C19	H39	1.088530
C20	H41	1.089242
C20	H43	1.090447
C20	H42	1.089826

Solvation input


CPCM Dielectric	-0.02611090Eh
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	-1584.18624056	Eh
Nuclear Repulsion	2000.25355831	Eh
Electronic Energy	-3584.43979887	Eh
One Electron Energy	-6149.54205449	Eh
Two Electron Energy	2565.10225562	Eh
Potential Energy	-3163.09643007	Eh
Kinetic Energy	1578.91018951	Eh
Virial Ratio	2.00334158
Dispersion correction	-0.021254641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27573	8.86903	1.59330
y	-1.25300	1.23456	-0.01844
z	-9.58012	7.51376	-2.06636
μ [Debye]			6.63248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18624056	Eh
Final Single Point Energy	-1584.2074952
CPCM Dielectric	-0.0261109	Eh
Nuclear Repulsion	2000.25355831	Eh
Dispersion correction	-0.021254641	Eh

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