Tebupirimfos_CONF410_water

Title:	Tebupirimfos_CONF410_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392800
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_CONF410_water
S	1.970605	-0.301931	2.377845
P	1.990745	0.268418	0.546064
O	3.227860	1.181418	0.189994
O	0.760831	1.238662	0.089147
O	1.929574	-0.887400	-0.550199
N	-2.282326	-0.172842	-1.236951
N	-2.557532	0.187452	1.069672
C	-4.395263	-0.802366	-0.219421
C	-5.162547	-0.683110	1.094178
C	-4.269383	-2.285554	-0.590756
C	-5.171901	-0.066890	-1.316678
C	-2.998655	-0.221445	-0.113343
C	3.383041	2.096055	-0.939399
C	-0.513735	0.734494	0.029644
C	-1.048451	0.292692	-1.167613
C	-1.321609	0.664025	1.145349
C	4.631567	2.893881	-0.641145
C	3.469940	1.344825	-2.249751
C	1.837123	-2.297548	-0.247258
C	0.404463	-2.756256	-0.156552
H	-5.282740	0.354761	1.406792
H	-4.679302	-1.224793	1.906963
H	-6.161060	-1.104836	0.966799
H	-5.260260	-2.738297	-0.658841
H	-3.775102	-2.421168	-1.552806
H	-3.702546	-2.837800	0.161457
H	-6.185654	-0.465750	-1.383172
H	-4.706040	-0.182194	-2.294394
H	-5.250236	1.000814	-1.102333
H	2.521358	2.765917	-0.950138
H	-0.468687	0.328934	-2.084050
H	-0.974499	1.006846	2.113359
H	5.516721	2.256729	-0.618722
H	4.775307	3.642501	-1.419649
H	4.552585	3.417218	0.311724
H	4.264909	0.598382	-2.227705
H	3.698787	2.053287	-3.046117
H	2.532584	0.856006	-2.513154
H	2.357349	-2.796687	-1.062880
H	2.376967	-2.509297	0.676132
H	-0.130369	-2.263927	0.656637
H	-0.134576	-2.582605	-1.087551
H	0.391810	-3.829078	0.039487

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	1.918626
P2	O5	1.594192
P2	O4	1.631820
P2	O3	1.578230
O3	C13	1.461564
O4	C14	1.371949
O5	C19	1.445281
N6	C15	1.320597
N6	C12	1.333411
N7	C16	1.326784
N7	C12	1.327144
C8	C12	1.516323
C8	C10	1.534139
C8	C9	1.525939
C8	C11	1.532340
C9	H22	1.089755
C9	H23	1.091378
C9	H21	1.090573
C10	H25	1.090067
C10	H24	1.091535
C10	H26	1.091835
C11	H28	1.089151
C11	H29	1.091820
C11	H27	1.091424
C13	C17	1.511390
C13	C18	1.512918
C13	H30	1.091480
C14	C16	1.379284
C14	C15	1.383667
C15	H31	1.085033
C16	H32	1.084000
C17	H35	1.089990
C17	H33	1.090854
C17	H34	1.089569
C18	H38	1.089478
C18	H37	1.090178
C18	H36	1.090706
C19	C20	1.507035
C19	H39	1.088584
C19	H40	1.090375
C20	H42	1.089714
C20	H43	1.090660
C20	H41	1.090738

Solvation input


CPCM Dielectric	-0.02373368Eh
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	-1584.18415379	Eh
Nuclear Repulsion	2031.09643192	Eh
Electronic Energy	-3615.28058571	Eh
One Electron Energy	-6210.94109908	Eh
Two Electron Energy	2595.66051337	Eh
Potential Energy	-3163.08370124	Eh
Kinetic Energy	1578.89954745	Eh
Virial Ratio	2.00334702
Dispersion correction	-0.022744895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.90377	15.44563	0.54187
y	-6.70316	6.73233	0.02918
z	-13.99756	11.85768	-2.13988
μ [Debye]			5.61130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18415379	Eh
Final Single Point Energy	-1584.20689868
CPCM Dielectric	-0.02373368	Eh
Nuclear Repulsion	2031.09643192	Eh
Dispersion correction	-0.022744895	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License