topramezone_CONF2_water

Title:	topramezone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376014
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
topramezone_CONF2_water
S	3.274136	-1.762382	-0.009823
O	4.270451	2.523993	-0.112492
O	4.055366	-0.961733	0.932119
O	3.084894	-3.180872	0.295719
O	-2.508864	1.097707	-1.911531
O	-5.275787	0.983075	-1.184849
N	3.363302	1.667869	-0.679870
N	-5.350711	-0.202066	0.801874
N	-4.528728	-0.844618	1.672987
C	1.438489	0.338490	-0.148320
C	1.651389	-1.040908	-0.221855
C	0.152969	0.852175	-0.357704
C	2.534595	1.267490	0.195890
C	-0.887893	-0.048038	-0.618603
C	2.748005	1.855337	1.555473
C	0.613893	-1.920503	-0.475943
C	-0.660059	-1.415161	-0.660707
C	4.060513	2.587784	1.316613
C	-0.116186	2.325456	-0.252011
C	-2.279495	0.418552	-0.911925
C	-3.322302	0.022139	-0.019209
C	4.009623	-1.634358	-1.616294
C	-4.675358	0.323028	-0.215530
C	-3.323986	-0.711062	1.191150
C	-6.775476	-0.188854	1.031973
H	1.921587	2.517804	1.823737
H	2.812998	1.086433	2.324492
H	0.777235	-2.986915	-0.531623
H	-1.477874	-2.097075	-0.853589
H	4.031150	3.635793	1.610942
H	4.901099	2.103429	1.815929
H	-0.628946	2.553464	0.684132
H	0.794345	2.917728	-0.280648
H	-0.747531	2.679292	-1.062734
H	5.006533	-2.071903	-1.554334
H	3.406327	-2.185018	-2.334923
H	4.080219	-0.587468	-1.902664
H	-2.477743	-1.131318	1.712824
H	-6.980050	0.159177	2.041409
H	-7.191282	-1.186481	0.904425
H	-7.256594	0.484144	0.329285
H	-4.596211	1.292960	-1.809858

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	C11	1.788516
S1	O3	1.462400
S1	O4	1.463312
S1	C22	1.771463
O2	C18	1.445851
O2	N7	1.370323
O5	C20	1.230071
O6	H42	0.973904
O6	C23	1.317481
N7	C13	1.270439
N8	C25	1.443286
N8	N9	1.359179
N8	C23	1.329262
N9	C24	1.304380
C10	C11	1.397667
C10	C13	1.477488
C10	C12	1.400098
C11	C16	1.383707
C12	C19	1.501390
C12	C14	1.400659
C13	C15	1.496521
C14	C17	1.386617
C14	C20	1.496763
C15	H27	1.089416
C15	C18	1.521910
C15	H26	1.092609
C16	H28	1.080285
C16	C17	1.382918
C17	H29	1.082142
C18	H30	1.088951
C18	H31	1.091101
C19	H32	1.091455
C19	H34	1.086770
C19	H33	1.086588
C20	C21	1.428822
C21	C24	1.415117
C21	C23	1.399942
C22	H37	1.087644
C22	H35	1.090465
C22	H36	1.087943
C24	H38	1.079299
C25	H39	1.087169
C25	H40	1.088312
C25	H41	1.085436

Solvation input


CPCM Dielectric	-0.05347842Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1558.57963032	Eh
Nuclear Repulsion	2408.15147532	Eh
Electronic Energy	-3966.73110564	Eh
One Electron Energy	-6919.06255346	Eh
Two Electron Energy	2952.33144782	Eh
Potential Energy	-3111.47272432	Eh
Kinetic Energy	1552.89309401	Eh
Virial Ratio	2.00366190
Dispersion correction	-0.023041549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91952	1.14996	-2.76956
y	6.65812	-5.83537	0.82276
z	2.99991	-2.92405	0.07586
μ [Debye]			7.34625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.57963032	Eh
Final Single Point Energy	-1558.60267187
CPCM Dielectric	-0.05347842	Eh
Nuclear Repulsion	2408.15147532	Eh
Dispersion correction	-0.023041549	Eh

Report data

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