Tebupirimfos_CONF289_water

Title:	Tebupirimfos_CONF289_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392851
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_CONF289_water
S	3.539398	-0.529282	1.601653
P	1.941906	-0.320414	0.569721
O	1.950868	0.760356	-0.596961
O	0.673196	0.091357	1.502597
O	1.349404	-1.601154	-0.162913
N	-2.655312	-1.047473	0.694423
N	-2.392316	1.139763	-0.121856
C	-4.517819	-0.033945	-0.485384
C	-4.934946	1.270822	-1.157586
C	-5.482044	-0.330175	0.669156
C	-4.590588	-1.168834	-1.513638
C	-3.103827	0.035291	0.057573
C	2.867743	1.886633	-0.667084
C	-0.606022	0.080056	0.993218
C	-1.419735	-1.028269	1.156686
C	-1.149253	1.167362	0.343150
C	2.894094	2.312355	-2.116658
C	2.419502	2.988396	0.267641
C	2.191481	-2.591068	-0.793688
C	2.907025	-2.068492	-2.015635
H	-5.958031	1.173721	-1.524424
H	-4.302809	1.516853	-2.010597
H	-4.912660	2.114044	-0.467089
H	-5.259168	-1.280986	1.151743
H	-5.444535	0.452919	1.428818
H	-6.505862	-0.379578	0.294502
H	-5.601354	-1.238012	-1.919471
H	-4.343004	-2.133326	-1.070941
H	-3.909271	-0.993874	-2.348643
H	3.857215	1.529969	-0.369315
H	-1.061911	-1.909860	1.677782
H	-0.582879	2.081058	0.199988
H	3.206855	1.493397	-2.765055
H	1.914448	2.663285	-2.444291
H	3.603332	3.129329	-2.243355
H	1.426200	3.354464	0.003619
H	3.116135	3.824158	0.197677
H	2.406626	2.660964	1.307868
H	2.899642	-2.974667	-0.057164
H	1.509835	-3.396762	-1.057563
H	3.669455	-1.330372	-1.766645
H	3.410121	-2.904071	-2.502648
H	2.213333	-1.632399	-2.733872

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	1.913241
P2	O4	1.627709
P2	O3	1.590374
P2	O5	1.590002
O3	C13	1.453987
O4	C14	1.376951
O5	C19	1.444611
N6	C15	1.319358
N6	C12	1.333837
N7	C12	1.326009
N7	C16	1.327478
C8	C12	1.516235
C8	C9	1.525866
C8	C10	1.533116
C8	C11	1.533158
C9	H23	1.090095
C9	H21	1.091193
C9	H22	1.089842
C10	H24	1.089314
C10	H26	1.091334
C10	H25	1.091664
C11	H29	1.091805
C11	H28	1.089735
C11	H27	1.091391
C13	H30	1.093129
C13	C17	1.511026
C13	C18	1.512783
C14	C16	1.378377
C14	C15	1.384643
C15	H31	1.084796
C16	H32	1.084488
C17	H35	1.089274
C17	H33	1.090381
C17	H34	1.090964
C18	H37	1.090271
C18	H36	1.091037
C18	H38	1.090619
C19	H39	1.091379
C19	C20	1.509385
C19	H40	1.087848
C20	H41	1.090008
C20	H42	1.090174
C20	H43	1.089610

Solvation input


CPCM Dielectric	-0.02320674Eh
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	-1584.18496483	Eh
Nuclear Repulsion	2019.65302898	Eh
Electronic Energy	-3603.83799381	Eh
One Electron Energy	-6188.23735895	Eh
Two Electron Energy	2584.39936514	Eh
Potential Energy	-3163.10456732	Eh
Kinetic Energy	1578.91960249	Eh
Virial Ratio	2.00333479
Dispersion correction	-0.021649692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.63351	16.11791	0.48440
y	5.84610	-5.58214	0.26395
z	-18.80881	17.26395	-1.54486
μ [Debye]			4.16956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18496483	Eh
Final Single Point Energy	-1584.20661452
CPCM Dielectric	-0.02320674	Eh
Nuclear Repulsion	2019.65302898	Eh
Dispersion correction	-0.021649692	Eh

Report data

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