topramezone_CONF10_water

Title:	topramezone_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376015
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_CONF10_water
S	3.393729	-1.680394	0.189443
O	3.510209	2.602572	1.252594
O	3.556330	-3.064153	-0.258126
O	4.336018	-0.685985	-0.323625
O	-2.686553	-0.329850	-2.319734
O	-5.355458	0.289445	-1.308289
N	2.626577	1.557958	1.259583
N	-5.095812	0.475053	0.975157
N	-4.138454	0.415349	1.937487
C	1.338448	0.163733	-0.204726
C	1.723884	-1.178170	-0.206316
C	0.012654	0.500881	-0.508030
C	2.302354	1.249411	0.070297
C	-0.883491	-0.528728	-0.806609
C	2.924872	2.117183	-0.976667
C	0.827750	-2.188095	-0.515182
C	-0.477073	-1.854405	-0.823954
C	3.862849	2.942562	-0.106816
C	-0.425337	1.935503	-0.558983
C	-2.316040	-0.254336	-1.151650
C	-3.221246	0.025921	-0.081954
C	3.435507	-1.672192	1.962029
C	-4.590719	0.259498	-0.235298
C	-3.025042	0.143818	1.313918
C	-6.465875	0.795257	1.301946
H	3.440826	1.529170	-1.734204
H	2.166544	2.715256	-1.486428
H	1.128802	-3.225468	-0.518646
H	-1.183583	-2.637613	-1.065354
H	4.911152	2.687985	-0.269458
H	3.735830	4.016694	-0.233781
H	-1.470637	2.053424	-0.280161
H	0.154118	2.568883	0.109121
H	-0.315382	2.332896	-1.569695
H	4.434702	-1.983781	2.267517
H	3.226123	-0.671384	2.331379
H	2.696435	-2.376360	2.338887
H	-2.102390	0.035074	1.863378
H	-6.703569	1.822972	1.031973
H	-6.597594	0.669752	2.371580
H	-7.147038	0.122721	0.785907
H	-4.807921	0.093766	-2.087177

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	C22	1.773097
S1	C11	1.788082
S1	O4	1.462873
S1	O3	1.463402
O2	C18	1.444972
O2	N7	1.368237
O5	C20	1.227763
O6	C23	1.317965
O6	H42	0.971984
N7	C13	1.270718
N8	C23	1.329204
N8	C25	1.444436
N8	N9	1.358741
N9	C24	1.304704
C10	C13	1.477650
C10	C11	1.396162
C10	C12	1.401211
C11	C16	1.385064
C12	C19	1.500857
C12	C14	1.397254
C13	C15	1.495557
C14	C20	1.498847
C14	C17	1.386685
C15	H26	1.088958
C15	H27	1.092066
C15	C18	1.522397
C16	H28	1.080179
C16	C17	1.381757
C17	H29	1.082056
C18	H31	1.089042
C18	H30	1.090963
C19	H33	1.087797
C19	H34	1.091581
C19	H32	1.088255
C20	C21	1.429053
C21	C23	1.397687
C21	C24	1.414516
C22	H35	1.090322
C22	H36	1.087142
C22	H37	1.088164
C24	H38	1.079360
C25	H39	1.088844
C25	H40	1.084997
C25	H41	1.087467

Solvation input


CPCM Dielectric	-0.05398302Eh
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	-1558.57881367	Eh
Nuclear Repulsion	2419.58679801	Eh
Electronic Energy	-3978.16561168	Eh
One Electron Energy	-6941.81020943	Eh
Two Electron Energy	2963.64459775	Eh
Potential Energy	-3111.48613420	Eh
Kinetic Energy	1552.90732052	Eh
Virial Ratio	2.00365218
Dispersion correction	-0.023505286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.49875	1.68657	-2.81218
y	9.16170	-8.01301	1.14869
z	3.46978	-3.29945	0.17033
μ [Debye]			7.73344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.57881367	Eh
Final Single Point Energy	-1558.60231896
CPCM Dielectric	-0.05398302	Eh
Nuclear Repulsion	2419.58679801	Eh
Dispersion correction	-0.023505286	Eh

Report data

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