Tebupirimfos_CONF304_water

Title:	Tebupirimfos_CONF304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392843
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_CONF304_water
S	1.362470	-1.240178	1.888439
P	1.921127	-0.336072	0.296420
O	2.397427	1.150616	0.539672
O	0.767394	-0.238192	-0.859977
O	3.106412	-0.956979	-0.556171
N	-2.789142	-0.632916	-1.132992
N	-2.357239	0.946631	0.548929
C	-4.670598	0.383525	0.068814
C	-5.518385	-0.286309	-1.009620
C	-5.031564	1.870504	0.128204
C	-4.972713	-0.270387	1.423411
C	-3.187328	0.224943	-0.202076
C	2.784078	2.065006	-0.539263
C	-0.560676	-0.068284	-0.591375
C	-1.486158	-0.784002	-1.322959
C	-1.057371	0.810312	0.358449
C	1.843553	3.245792	-0.493456
C	4.230918	2.438689	-0.321306
C	3.151785	-2.369096	-0.876174
C	4.226899	-3.045578	-0.067659
H	-5.327704	0.133718	-1.998157
H	-6.574977	-0.130046	-0.785239
H	-5.350718	-1.361536	-1.062786
H	-4.503883	2.389538	0.926814
H	-4.799797	2.373931	-0.812568
H	-6.101810	1.983895	0.309228
H	-6.034868	-0.174218	1.656995
H	-4.411525	0.197788	2.232685
H	-4.728986	-1.334653	1.415209
H	2.680960	1.558513	-1.501637
H	-1.166218	-1.489318	-2.082818
H	-0.405428	1.422619	0.972130
H	0.810488	2.942696	-0.667624
H	1.900544	3.762266	0.465855
H	2.116400	3.955549	-1.274667
H	4.877972	1.562050	-0.352877
H	4.371227	2.944090	0.635252
H	4.552271	3.117766	-1.111192
H	2.179477	-2.833715	-0.700491
H	3.357884	-2.427119	-1.943784
H	4.277853	-4.097431	-0.350649
H	5.205300	-2.601469	-0.252282
H	4.013133	-2.994283	0.999974

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	1.914166
P2	O4	1.636440
P2	O3	1.579960
P2	O5	1.586612
O3	C13	1.466189
O4	C14	1.365572
O5	C19	1.448632
N6	C15	1.325399
N6	C12	1.327056
N7	C16	1.320804
N7	C12	1.331875
C8	C12	1.516120
C8	C10	1.531316
C8	C11	1.534212
C8	C9	1.526578
C9	H21	1.090865
C9	H22	1.091399
C9	H23	1.089519
C10	H25	1.091882
C10	H26	1.091354
C10	H24	1.088862
C11	H29	1.091848
C11	H27	1.091780
C11	H28	1.090433
C13	C17	1.510278
C13	H30	1.092397
C13	C18	1.510129
C14	C15	1.379849
C14	C16	1.385930
C15	H31	1.084997
C16	H32	1.084691
C17	H34	1.090995
C17	H35	1.090179
C17	H33	1.090608
C18	H37	1.090926
C18	H36	1.090033
C18	H38	1.090107
C19	H40	1.088868
C19	H39	1.091842
C19	C20	1.505721
C20	H42	1.090223
C20	H43	1.090031
C20	H41	1.090447

Solvation input


CPCM Dielectric	-0.02563321Eh
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	-1584.18623009	Eh
Nuclear Repulsion	1999.33414551	Eh
Electronic Energy	-3583.52037560	Eh
One Electron Energy	-6147.57555823	Eh
Two Electron Energy	2564.05518263	Eh
Potential Energy	-3163.09546144	Eh
Kinetic Energy	1578.90923135	Eh
Virial Ratio	2.00334218
Dispersion correction	-0.021079313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.14265	11.55746	1.41481
y	7.83468	-7.39381	0.44087
z	-5.34495	3.32045	-2.02450
μ [Debye]			6.37715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18623009	Eh
Final Single Point Energy	-1584.2073094
CPCM Dielectric	-0.02563321	Eh
Nuclear Repulsion	1999.33414551	Eh
Dispersion correction	-0.021079313	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License