Tebupirimfos_CONF14_water

Title:	Tebupirimfos_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392900
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_CONF14_water
S	1.922493	-0.301896	2.003813
P	1.982660	-0.260553	0.088396
O	2.053681	1.152677	-0.625907
O	0.689821	-0.886371	-0.674147
O	3.131208	-1.087342	-0.629625
N	-2.341326	0.849332	0.349756
N	-2.876123	-1.105922	-0.827128
C	-4.693263	0.281047	0.039264
C	-5.535342	-0.331082	-1.080114
C	-4.962178	1.785569	0.092207
C	-5.096076	-0.352839	1.378453
C	-3.218375	0.000532	-0.171492
C	2.739694	2.306536	-0.066246
C	-0.610862	-0.536682	-0.455939
C	-1.048614	0.594852	0.210996
C	-1.589816	-1.373099	-0.964482
C	4.237563	2.136445	-0.194749
C	2.212804	3.507650	-0.815561
C	3.715385	-2.279731	-0.059294
C	2.779969	-3.462234	-0.100053
H	-5.251759	0.061254	-2.058305
H	-6.586636	-0.086369	-0.919941
H	-5.451546	-1.416041	-1.115738
H	-4.646162	2.282392	-0.826829
H	-6.032494	1.961104	0.210356
H	-4.455680	2.268625	0.926067
H	-6.154872	-0.173297	1.574844
H	-4.527709	0.068097	2.209489
H	-4.937574	-1.432653	1.374766
H	2.462755	2.380351	0.988746
H	-0.369067	1.320259	0.642575
H	-1.317358	-2.276196	-1.501090
H	4.735279	3.036486	0.165541
H	4.608491	1.301038	0.400166
H	4.530705	1.982471	-1.234075
H	2.656716	4.413669	-0.404985
H	1.130101	3.593155	-0.719431
H	2.467068	3.458259	-1.875407
H	4.602823	-2.462475	-0.661022
H	4.037807	-2.067133	0.961285
H	3.319345	-4.344455	0.245300
H	1.919100	-3.328746	0.555632
H	2.425220	-3.661508	-1.110825

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	1.916808
P2	O4	1.626208
P2	O3	1.585084
P2	O5	1.586914
O3	C13	1.454381
O4	C14	1.364432
O5	C19	1.445106
N6	C12	1.327168
N6	C15	1.324809
N7	C12	1.330878
N7	C16	1.320922
C8	C12	1.516048
C8	C10	1.529282
C8	C11	1.535414
C8	C9	1.528662
C9	H23	1.088773
C9	H22	1.091219
C9	H21	1.091423
C10	H24	1.091479
C10	H25	1.091031
C10	H26	1.088672
C11	H29	1.091391
C11	H27	1.091721
C11	H28	1.091260
C13	C17	1.512962
C13	H30	1.093230
C13	C18	1.510550
C14	C16	1.384399
C14	C15	1.384485
C15	H31	1.083633
C16	H32	1.085249
C17	H34	1.090604
C17	H33	1.089772
C17	H35	1.090797
C18	H38	1.091038
C18	H37	1.090320
C18	H36	1.089266
C19	H39	1.087666
C19	C20	1.508303
C19	H40	1.091208
C20	H43	1.089595
C20	H41	1.090188
C20	H42	1.090338

Solvation input


CPCM Dielectric	-0.02173234Eh
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	-1584.18502195	Eh
Nuclear Repulsion	1998.51332986	Eh
Electronic Energy	-3582.69835181	Eh
One Electron Energy	-6146.17236815	Eh
Two Electron Energy	2563.47401634	Eh
Potential Energy	-3163.10920444	Eh
Kinetic Energy	1578.92418249	Eh
Virial Ratio	2.00333191
Dispersion correction	-0.020723753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.93986	13.53106	1.59121
y	6.69385	-6.57800	0.11585
z	-2.26930	1.71436	-0.55494
μ [Debye]			4.29355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18502195	Eh
Final Single Point Energy	-1584.2057457
CPCM Dielectric	-0.02173234	Eh
Nuclear Repulsion	1998.51332986	Eh
Dispersion correction	-0.020723753	Eh

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