Tebupirimfos_CONF220_water

Title:	Tebupirimfos_CONF220_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392860
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_CONF220_water
S	1.832311	0.544157	1.930597
P	1.954452	0.175885	0.052191
O	3.197559	0.747235	-0.744533
O	0.740794	0.783705	-0.856076
O	1.939326	-1.342867	-0.404979
N	-2.371583	-1.043312	-1.020847
N	-2.586123	0.695935	0.545796
C	-4.487328	-0.769603	0.187721
C	-4.563151	-1.166898	1.666939
C	-4.932572	-1.952623	-0.667128
C	-5.422886	0.416039	-0.074365
C	-3.063556	-0.354119	-0.122797
C	3.883716	1.983753	-0.399046
C	-0.547894	0.390237	-0.597481
C	-1.118809	-0.677657	-1.257622
C	-1.339631	1.066358	0.314188
C	5.218837	1.934145	-1.104525
C	3.048907	3.179693	-0.801406
C	2.088292	-2.465859	0.491509
C	0.747584	-2.953346	0.977009
H	-5.574339	-1.494607	1.914276
H	-4.313448	-0.333554	2.323269
H	-3.882851	-1.990455	1.892352
H	-4.315311	-2.835809	-0.502775
H	-5.959344	-2.217126	-0.408492
H	-4.911644	-1.721694	-1.732462
H	-5.372456	0.740731	-1.115514
H	-5.184412	1.270941	0.557363
H	-6.454984	0.127667	0.132531
H	4.039457	1.986465	0.682807
H	-0.564850	-1.241835	-1.999840
H	-0.959825	1.927892	0.852230
H	5.097141	1.929439	-2.188752
H	5.800645	2.815451	-0.836487
H	5.793178	1.054621	-0.813580
H	2.814853	3.158460	-1.866555
H	3.607993	4.092937	-0.597961
H	2.116807	3.238931	-0.238536
H	2.597830	-3.229417	-0.093620
H	2.736316	-2.194281	1.325804
H	0.095173	-3.228781	0.148241
H	0.896238	-3.840247	1.593985
H	0.244054	-2.202591	1.586208

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	1.918059
P2	O4	1.633205
P2	O5	1.586140
P2	O3	1.583201
O3	C13	1.455730
O4	C14	1.372008
O5	C19	1.444643
N6	C15	1.326352
N6	C12	1.326766
N7	C16	1.320832
N7	C12	1.333256
C8	C9	1.533518
C8	C10	1.525957
C8	C12	1.515314
C8	C11	1.532875
C9	H21	1.091362
C9	H23	1.091726
C9	H22	1.089763
C10	H25	1.091382
C10	H24	1.089973
C10	H26	1.090276
C11	H27	1.091769
C11	H29	1.091417
C11	H28	1.089407
C13	C18	1.512968
C13	H30	1.093009
C13	C17	1.510864
C14	C15	1.379176
C14	C16	1.383881
C15	H31	1.084461
C16	H32	1.084427
C17	H34	1.089516
C17	H35	1.089990
C17	H33	1.091045
C18	H37	1.089946
C18	H38	1.090478
C18	H36	1.090768
C19	C20	1.506935
C19	H39	1.088589
C19	H40	1.090751
C20	H41	1.090120
C20	H43	1.090091
C20	H42	1.090574

Solvation input


CPCM Dielectric	-0.02103150Eh
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	-1584.18592058	Eh
Nuclear Repulsion	2018.54664911	Eh
Electronic Energy	-3602.73256968	Eh
One Electron Energy	-6186.29938943	Eh
Two Electron Energy	2583.56681974	Eh
Potential Energy	-3163.12105974	Eh
Kinetic Energy	1578.93513916	Eh
Virial Ratio	2.00332552
Dispersion correction	-0.021586530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.07316	14.25184	1.17867
y	-4.12366	3.92800	-0.19566
z	-0.12622	-0.30629	-0.43251
μ [Debye]			3.22980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18592058	Eh
Final Single Point Energy	-1584.20750711
CPCM Dielectric	-0.0210315	Eh
Nuclear Repulsion	2018.54664911	Eh
Dispersion correction	-0.021586530	Eh

Report data

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