Tebupirimfos_CONF408_water

Title:	Tebupirimfos_CONF408_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392801
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_CONF408_water
S	1.499195	-0.909342	2.156442
P	1.780269	-0.011932	0.485544
O	3.061829	0.912311	0.492817
O	0.635913	1.047316	0.023137
O	1.814596	-0.948556	-0.806261
N	-2.511865	-0.154190	-1.282380
N	-2.781581	0.404873	0.984804
C	-4.709026	-0.435018	-0.226605
C	-5.114826	-0.963323	-1.599152
C	-5.559056	0.797349	0.106116
C	-4.959786	-1.526057	0.820479
C	-3.245014	-0.043947	-0.182017
C	3.368590	2.036843	-0.389182
C	-0.677490	0.657020	-0.044976
C	-1.232561	0.191583	-1.217628
C	-1.509296	0.750974	1.057084
C	4.555633	2.729328	0.240129
C	3.646280	1.571208	-1.800765
C	2.354774	-2.286100	-0.791026
C	3.859488	-2.298821	-0.688586
H	-4.545927	-1.848006	-1.885307
H	-4.991398	-0.215670	-2.382660
H	-6.169198	-1.244147	-1.577480
H	-5.344457	1.180592	1.103336
H	-5.390289	1.603510	-0.610412
H	-6.618776	0.538542	0.070317
H	-4.353376	-2.412620	0.624845
H	-6.007828	-1.829809	0.796837
H	-4.736893	-1.179861	1.829116
H	2.511866	2.712999	-0.381502
H	-0.642156	0.103982	-2.123059
H	-1.138847	1.122120	2.006230
H	4.799078	3.621880	-0.335567
H	4.340428	3.041859	1.261863
H	5.435362	2.084347	0.249023
H	4.448860	0.832903	-1.823881
H	3.961918	2.427854	-2.396642
H	2.764888	1.150632	-2.282785
H	1.897114	-2.846659	0.025951
H	2.024161	-2.726894	-1.729517
H	4.209199	-1.928941	0.275754
H	4.209813	-3.326026	-0.792845
H	4.320485	-1.707069	-1.479513

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	1.917354
P2	O4	1.626462
P2	O5	1.595996
P2	O3	1.580087
O3	C13	1.461710
O4	C14	1.371859
O5	C19	1.442584
N6	C12	1.326823
N6	C15	1.326790
N7	C12	1.333297
N7	C16	1.320500
C8	C12	1.516000
C8	C11	1.532851
C8	C9	1.525669
C8	C10	1.533618
C9	H22	1.090002
C9	H23	1.091344
C9	H21	1.090043
C10	H24	1.089668
C10	H25	1.091691
C10	H26	1.091453
C11	H29	1.089441
C11	H28	1.091429
C11	H27	1.091787
C13	C18	1.512116
C13	H30	1.091431
C13	C17	1.511502
C14	C15	1.378350
C14	C16	1.383931
C15	H31	1.084462
C16	H32	1.084371
C17	H33	1.089652
C17	H35	1.090872
C17	H34	1.089922
C18	H36	1.090763
C18	H37	1.090201
C18	H38	1.089073
C19	C20	1.508251
C19	H40	1.088287
C19	H39	1.091389
C20	H41	1.090441
C20	H43	1.090071
C20	H42	1.090297

Solvation input


CPCM Dielectric	-0.02391199Eh
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	-1584.18467396	Eh
Nuclear Repulsion	2002.64636424	Eh
Electronic Energy	-3586.83103820	Eh
One Electron Energy	-6154.38555208	Eh
Two Electron Energy	2567.55451388	Eh
Potential Energy	-3163.09620002	Eh
Kinetic Energy	1578.91152606	Eh
Virial Ratio	2.00333974
Dispersion correction	-0.021211541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.38043	7.80429	1.42386
y	-0.96655	1.52959	0.56304
z	-11.80522	9.86183	-1.94338
μ [Debye]			6.28864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18467396	Eh
Final Single Point Energy	-1584.2058855
CPCM Dielectric	-0.02391199	Eh
Nuclear Repulsion	2002.64636424	Eh
Dispersion correction	-0.021211541	Eh

Report data

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