topramezone_CONF1_water

Title:	topramezone_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376016
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_CONF1_water
S	3.255595	-1.776874	0.228135
O	4.121710	2.251884	-1.391181
O	4.248657	-0.834047	0.741445
O	3.159444	-3.082388	0.880581
O	-2.452745	1.594201	1.361281
O	-5.210692	1.351759	0.873488
N	3.114608	1.324859	-1.387837
N	-5.457908	-0.427354	-0.588455
N	-4.712121	-1.351772	-1.248421
C	1.459062	0.346087	0.051354
C	1.637400	-1.017901	0.294145
C	0.175953	0.901726	0.127502
C	2.599343	1.242988	-0.229363
C	-0.895799	0.061001	0.459645
C	3.193648	2.180816	0.772740
C	0.571578	-1.842190	0.607215
C	-0.695000	-1.293343	0.689250
C	4.339080	2.750652	-0.051861
C	-0.035334	2.360305	-0.161924
C	-2.272929	0.609946	0.643950
C	-3.371202	-0.032822	-0.010056
C	3.538038	-2.048313	-1.500749
C	-4.700784	0.374333	0.153104
C	-3.473874	-1.120553	-0.910117
C	-6.893567	-0.425311	-0.732752
H	2.463292	2.930621	1.083545
H	3.523661	1.655749	1.667940
H	0.710183	-2.897486	0.792598
H	-1.526111	-1.931301	0.958717
H	4.344077	3.838955	-0.089442
H	5.312851	2.403049	0.296036
H	-0.064298	2.947913	0.755800
H	0.758294	2.765007	-0.785236
H	-0.970376	2.531780	-0.691836
H	3.524688	-1.098605	-2.029468
H	4.515340	-2.520789	-1.603002
H	2.764732	-2.708168	-1.889035
H	-2.678625	-1.724595	-1.318694
H	-7.316263	-1.338453	-0.319055
H	-7.159791	-0.350415	-1.784375
H	-7.315570	0.424970	-0.206225
H	-4.470995	1.814356	1.309229

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	O4	1.462634
S1	O3	1.462389
S1	C11	1.788562
S1	C22	1.772708
O2	C18	1.445613
O2	N7	1.368810
O5	C20	1.231120
O6	H42	0.975201
O6	C23	1.316936
N7	C13	1.270536
N8	N9	1.358787
N8	C25	1.442894
N8	C23	1.328852
N9	C24	1.304288
C10	C13	1.477658
C10	C11	1.396859
C10	C12	1.400322
C11	C16	1.383272
C12	C14	1.402066
C12	C19	1.501953
C13	C15	1.495637
C14	C20	1.493920
C14	C17	1.388267
C15	C18	1.522069
C15	H27	1.089030
C15	H26	1.091892
C16	H28	1.080383
C16	C17	1.382817
C17	H29	1.081826
C18	H31	1.090913
C18	H30	1.088963
C19	H34	1.088354
C19	H32	1.090110
C19	H33	1.087266
C20	C21	1.430761
C21	C24	1.415560
C21	C23	1.400066
C22	H35	1.087045
C22	H36	1.090325
C22	H37	1.088199
C24	H38	1.078992
C25	H40	1.087380
C25	H39	1.087955
C25	H41	1.085493

Solvation input


CPCM Dielectric	-0.05163927Eh
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	-1558.58088700	Eh
Nuclear Repulsion	2406.01881674	Eh
Electronic Energy	-3964.59970373	Eh
One Electron Energy	-6914.76915335	Eh
Two Electron Energy	2950.16944961	Eh
Potential Energy	-3111.48780780	Eh
Kinetic Energy	1552.90692081	Eh
Virial Ratio	2.00365377
Dispersion correction	-0.022893694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.69685	1.11619	-2.58066
y	6.36847	-5.49540	0.87307
z	-3.60825	3.24166	-0.36659
μ [Debye]			6.98714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.580887	Eh
Final Single Point Energy	-1558.60378069
CPCM Dielectric	-0.05163927	Eh
Nuclear Repulsion	2406.01881674	Eh
Dispersion correction	-0.022893694	Eh

Report data

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