Tebupirimfos_CONF214_water

Title:	Tebupirimfos_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392867
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_CONF214_water
S	1.951971	-0.142059	1.901773
P	1.957142	0.150806	0.005352
O	3.173961	0.946203	-0.623705
O	0.719557	1.054348	-0.559702
O	1.872889	-1.123716	-0.937838
N	-2.449874	-0.537798	-1.246550
N	-2.523560	0.415505	0.900724
C	-4.476584	-0.792147	0.113584
C	-5.005740	-1.528474	-1.113613
C	-5.402053	0.389287	0.424080
C	-4.461722	-1.757923	1.304360
C	-3.066618	-0.276737	-0.100859
C	3.938441	1.953641	0.100151
C	-0.565585	0.598522	-0.397747
C	-1.203047	-0.109946	-1.394649
C	-1.285353	0.853006	0.756454
C	5.229787	2.130130	-0.663346
C	3.143161	3.234968	0.219254
C	1.912978	-2.488213	-0.462942
C	0.528487	-3.004862	-0.169875
H	-5.052482	-0.884291	-1.992077
H	-6.018392	-1.881765	-0.911753
H	-4.400082	-2.398546	-1.367180
H	-5.418768	1.107147	-0.398365
H	-6.422835	0.032622	0.573244
H	-5.099515	0.917087	1.327810
H	-5.463151	-2.159313	1.470164
H	-4.145489	-1.265757	2.223702
H	-3.792287	-2.601527	1.124450
H	4.152766	1.556520	1.095547
H	-0.705882	-0.327327	-2.333667
H	-0.855027	1.427514	1.569138
H	5.778032	1.191611	-0.743790
H	5.051840	2.519615	-1.666625
H	5.864448	2.841275	-0.135373
H	2.241929	3.104989	0.819365
H	2.859577	3.619289	-0.761179
H	3.753197	3.991083	0.713625
H	2.382688	-3.053158	-1.266016
H	2.554886	-2.556382	0.416055
H	0.599775	-4.046489	0.144962
H	0.049768	-2.444568	0.633900
H	-0.110020	-2.966990	-1.052143

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	1.918908
P2	O4	1.633184
P2	O3	1.583988
P2	O5	1.587801
O3	C13	1.457165
O4	C14	1.373170
O5	C19	1.445332
N6	C12	1.327077
N6	C15	1.326487
N7	C16	1.321127
N7	C12	1.333146
C8	C11	1.533262
C8	C9	1.525843
C8	C12	1.516456
C8	C10	1.532543
C9	H23	1.090020
C9	H21	1.090347
C9	H22	1.091341
C10	H25	1.091538
C10	H24	1.091796
C10	H26	1.089417
C11	H28	1.089688
C11	H27	1.091542
C11	H29	1.091869
C13	H30	1.092911
C13	C18	1.512764
C13	C17	1.510513
C14	C15	1.379166
C14	C16	1.383838
C15	H31	1.084519
C16	H32	1.084295
C17	H35	1.089623
C17	H33	1.089891
C17	H34	1.090840
C18	H38	1.090072
C18	H36	1.090526
C18	H37	1.090583
C19	H39	1.088448
C19	C20	1.506529
C19	H40	1.090563
C20	H43	1.089735
C20	H42	1.090484
C20	H41	1.090500

Solvation input


CPCM Dielectric	-0.02100000Eh
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	-1584.18559611	Eh
Nuclear Repulsion	2022.05323455	Eh
Electronic Energy	-3606.23883066	Eh
One Electron Energy	-6193.27251648	Eh
Two Electron Energy	2587.03368582	Eh
Potential Energy	-3163.11003092	Eh
Kinetic Energy	1578.92443481	Eh
Virial Ratio	2.00333212
Dispersion correction	-0.021838903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.50181	14.56697	1.06515
y	-4.03543	3.96238	-0.07304
z	-0.91551	0.40383	-0.51168
μ [Debye]			3.00933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18559611	Eh
Final Single Point Energy	-1584.20743501
CPCM Dielectric	-0.021	Eh
Nuclear Repulsion	2022.05323455	Eh
Dispersion correction	-0.021838903	Eh

Report data

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