Tebupirimfos_CONF321_water

Title:	Tebupirimfos_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392835
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_CONF321_water
S	3.640280	-0.600234	1.464240
P	2.029980	-0.259373	0.488088
O	1.657500	1.235606	0.116969
O	0.714738	-0.662987	1.353393
O	1.865645	-1.004985	-0.911642
N	-2.438976	0.964347	0.664717
N	-2.477421	-1.191857	-0.267552
C	-4.444410	0.255016	-0.505014
C	-5.046599	-0.962946	-1.199123
C	-4.396142	1.421465	-1.498879
C	-5.326356	0.637935	0.688886
C	-3.037532	-0.017289	-0.010658
C	2.527466	2.080504	-0.692573
C	-0.552259	-0.434527	0.864399
C	-1.209144	0.760826	1.100119
C	-1.240511	-1.402040	0.164715
C	1.643552	2.782605	-1.697032
C	3.260191	3.032448	0.224598
C	2.583553	-2.207827	-1.258792
C	1.993997	-3.436431	-0.614448
H	-5.117381	-1.822834	-0.532315
H	-4.472335	-1.264721	-2.075096
H	-6.056890	-0.723364	-1.534963
H	-4.016653	2.333010	-1.037624
H	-3.763436	1.187885	-2.357312
H	-5.399048	1.632081	-1.874356
H	-6.348841	0.819154	0.353241
H	-4.972770	1.543454	1.180572
H	-5.357850	-0.160806	1.432541
H	3.248597	1.450913	-1.221844
H	-0.735257	1.560289	1.658954
H	-0.797857	-2.369999	-0.041852
H	0.900155	3.407301	-1.199102
H	2.252218	3.427330	-2.330628
H	1.127089	2.071192	-2.341257
H	3.902953	3.686012	-0.365108
H	3.890353	2.496259	0.933872
H	2.561018	3.658609	0.780681
H	2.519731	-2.266419	-2.343807
H	3.634151	-2.088723	-0.988974
H	2.543523	-4.312313	-0.960248
H	2.073022	-3.405318	0.472634
H	0.947982	-3.572006	-0.887429

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	1.913668
P2	O4	1.625275
P2	O3	1.584750
P2	O5	1.594424
O3	C13	1.458099
O4	C14	1.377168
O5	C19	1.443168
N6	C15	1.320410
N6	C12	1.333420
N7	C16	1.327018
N7	C12	1.326397
C8	C10	1.533200
C8	C11	1.532923
C8	C9	1.525729
C8	C12	1.515864
C9	H22	1.090035
C9	H23	1.091273
C9	H21	1.090436
C10	H24	1.089808
C10	H25	1.091688
C10	H26	1.091404
C11	H28	1.089377
C11	H27	1.091317
C11	H29	1.091788
C13	C18	1.511385
C13	C17	1.511022
C13	H30	1.093866
C14	C16	1.378162
C14	C15	1.384171
C15	H31	1.084438
C16	H32	1.084231
C17	H34	1.089765
C17	H33	1.091246
C17	H35	1.089894
C18	H37	1.089804
C18	H38	1.090939
C18	H36	1.089973
C19	H40	1.091212
C19	H39	1.088469
C19	C20	1.507390
C20	H43	1.089517
C20	H42	1.090395
C20	H41	1.090287

Solvation input


CPCM Dielectric	-0.02358671Eh
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	-1584.18557492	Eh
Nuclear Repulsion	2020.00972112	Eh
Electronic Energy	-3604.19529604	Eh
One Electron Energy	-6188.86540699	Eh
Two Electron Energy	2584.67011094	Eh
Potential Energy	-3163.10820032	Eh
Kinetic Energy	1578.92262540	Eh
Virial Ratio	2.00333325
Dispersion correction	-0.021475783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.36461	18.65256	0.28796
y	7.07091	-6.91530	0.15561
z	-15.31724	13.58925	-1.72800
μ [Debye]			4.47032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18557492	Eh
Final Single Point Energy	-1584.2070507
CPCM Dielectric	-0.02358671	Eh
Nuclear Repulsion	2020.00972112	Eh
Dispersion correction	-0.021475783	Eh

Report data

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