Tebupirimfos_CONF368_water

Title:	Tebupirimfos_CONF368_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392820
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_CONF368_water
S	1.481217	-0.060668	1.937010
P	2.085187	-0.101064	0.115798
O	3.151593	0.958672	-0.383987
O	0.902130	0.123905	-0.992181
O	2.836234	-1.412537	-0.371938
N	-2.498693	-1.069304	-0.979970
N	-2.385836	0.911611	0.278680
C	-4.524720	-0.222737	0.114812
C	-5.231376	1.057225	-0.344544
C	-4.658200	-0.364461	1.635980
C	-5.187653	-1.421732	-0.556266
C	-3.050173	-0.129309	-0.224551
C	2.911371	2.393730	-0.270112
C	-0.434043	0.039799	-0.713919
C	-1.196189	-0.989597	-1.222257
C	-1.091510	1.000654	0.035810
C	3.661011	2.918527	0.933101
C	3.363449	3.017494	-1.569766
C	2.637084	-2.707193	0.235017
C	1.308231	-3.319276	-0.128986
H	-6.294025	1.002013	-0.101891
H	-5.144777	1.193564	-1.424317
H	-4.826567	1.944176	0.141405
H	-5.710873	-0.443686	1.913415
H	-4.151260	-1.261325	1.997457
H	-4.239672	0.494465	2.160191
H	-5.127163	-1.369511	-1.643637
H	-6.244829	-1.446108	-0.286473
H	-4.746204	-2.367146	-0.240967
H	1.839539	2.571796	-0.138793
H	-0.752772	-1.758749	-1.845209
H	-0.561799	1.859778	0.433346
H	4.733343	2.742606	0.838323
H	3.502367	3.993495	1.018846
H	3.310313	2.455305	1.854986
H	4.430320	2.859369	-1.734058
H	3.184988	4.092056	-1.537870
H	2.813975	2.613170	-2.419770
H	3.460434	-3.311843	-0.139757
H	2.748116	-2.618785	1.316817
H	0.471665	-2.775133	0.311360
H	1.169480	-3.364782	-1.208992
H	1.274075	-4.338816	0.255905

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	1.919173
P2	O3	1.584313
P2	O5	1.588055
P2	O4	1.636414
O3	C13	1.459474
O4	C14	1.367429
O5	C19	1.443672
N6	C15	1.327243
N6	C12	1.326039
N7	C16	1.319922
N7	C12	1.333454
C8	C12	1.515977
C8	C9	1.532538
C8	C10	1.533576
C8	C11	1.525587
C9	H22	1.091786
C9	H21	1.091399
C9	H23	1.089357
C10	H25	1.091796
C10	H24	1.091498
C10	H26	1.089824
C11	H28	1.091331
C11	H27	1.090304
C11	H29	1.089999
C13	H30	1.094430
C13	C18	1.510813
C13	C17	1.511653
C14	C16	1.384774
C14	C15	1.378017
C15	H31	1.084566
C16	H32	1.084768
C17	H33	1.090792
C17	H34	1.089989
C17	H35	1.089695
C18	H37	1.089747
C18	H36	1.090967
C18	H38	1.089911
C19	H40	1.091071
C19	C20	1.507645
C19	H39	1.088100
C20	H41	1.090797
C20	H42	1.089833
C20	H43	1.090307

Solvation input


CPCM Dielectric	-0.02457883Eh
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	-1584.18469293	Eh
Nuclear Repulsion	2016.92771300	Eh
Electronic Energy	-3601.11240593	Eh
One Electron Energy	-6182.77233117	Eh
Two Electron Energy	2581.65992525	Eh
Potential Energy	-3163.10422295	Eh
Kinetic Energy	1578.91953002	Eh
Virial Ratio	2.00333466
Dispersion correction	-0.021517220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.83012	16.48601	0.65589
y	2.32237	-2.20507	0.11730
z	-0.80073	0.08558	-0.71515
μ [Debye]			2.48446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18469293	Eh
Final Single Point Energy	-1584.20621015
CPCM Dielectric	-0.02457883	Eh
Nuclear Repulsion	2016.927713	Eh
Dispersion correction	-0.021517220	Eh

Report data

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