Tebupirimfos_CONF102_water

Title:	Tebupirimfos_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392920
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_CONF102_water
S	1.691230	0.256789	1.908413
P	1.926759	-0.033563	0.027581
O	3.081652	0.763868	-0.709444
O	0.656289	0.363819	-0.906471
O	2.151234	-1.525804	-0.468165
N	-2.401126	-1.151863	0.342367
N	-2.885323	0.872929	-0.738805
C	-4.735461	-0.427807	0.151232
C	-5.411534	-0.616088	-1.212714
C	-5.316849	0.809901	0.841050
C	-5.012866	-1.653474	1.016616
C	-3.251052	-0.228429	-0.082832
C	3.557505	2.071995	-0.277059
C	-0.649359	0.129548	-0.579524
C	-1.108533	-0.984362	0.095736
C	-1.600322	1.053850	-0.978315
C	4.882656	2.287189	-0.968608
C	2.539979	3.142432	-0.605090
C	3.034776	-2.449082	0.205591
C	2.387459	-3.807582	0.226155
H	-6.484303	-0.768395	-1.080960
H	-5.014216	-1.488015	-1.735858
H	-5.275417	0.253738	-1.855275
H	-4.836523	0.993393	1.803988
H	-5.205573	1.706409	0.232717
H	-6.382614	0.664711	1.025606
H	-4.652681	-2.573726	0.557690
H	-6.089798	-1.756811	1.159396
H	-4.557905	-1.569689	2.004096
H	3.711707	2.027471	0.803982
H	-0.444770	-1.769393	0.438563
H	-1.305946	1.952550	-1.510298
H	4.765383	2.341374	-2.051743
H	5.314989	3.228354	-0.630491
H	5.590326	1.492913	-0.731916
H	2.312512	3.162195	-1.671492
H	2.943757	4.116543	-0.329297
H	1.610458	3.009617	-0.050549
H	3.977368	-2.463379	-0.341090
H	3.235708	-2.101612	1.220672
H	3.065244	-4.518033	0.697935
H	1.460184	-3.796858	0.798953
H	2.174918	-4.167944	-0.780070

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	1.917631
P2	O4	1.626179
P2	O3	1.585207
P2	O5	1.588375
O3	C13	1.457597
O4	C14	1.366197
O5	C19	1.444658
N6	C15	1.326529
N6	C12	1.325103
N7	C12	1.333060
N7	C16	1.319593
C8	C12	1.515918
C8	C10	1.531595
C8	C9	1.533908
C8	C11	1.525812
C9	H22	1.091695
C9	H21	1.091508
C9	H23	1.089959
C10	H25	1.089118
C10	H26	1.091328
C10	H24	1.091619
C11	H27	1.089592
C11	H28	1.091259
C11	H29	1.090471
C13	C18	1.512878
C13	H30	1.092891
C13	C17	1.510157
C14	C16	1.384810
C14	C15	1.381163
C15	H31	1.083691
C16	H32	1.085046
C17	H34	1.089507
C17	H35	1.089814
C17	H33	1.090812
C18	H37	1.089950
C18	H38	1.090488
C18	H36	1.090571
C19	C20	1.504980
C19	H39	1.089745
C19	H40	1.091558
C20	H41	1.089362
C20	H42	1.089978
C20	H43	1.089735

Solvation input


CPCM Dielectric	-0.02223157Eh
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	-1584.18567792	Eh
Nuclear Repulsion	1987.75408103	Eh
Electronic Energy	-3571.93975895	Eh
One Electron Energy	-6124.69890015	Eh
Two Electron Energy	2552.75914120	Eh
Potential Energy	-3163.11492558	Eh
Kinetic Energy	1578.92924766	Eh
Virial Ratio	2.00332911
Dispersion correction	-0.020279598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.88890	12.60961	1.72072
y	-1.02595	1.07230	0.04635
z	-1.69197	1.08065	-0.61132
μ [Debye]			4.64302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18567792	Eh
Final Single Point Energy	-1584.20595752
CPCM Dielectric	-0.02223157	Eh
Nuclear Repulsion	1987.75408103	Eh
Dispersion correction	-0.020279598	Eh

Report data

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