tribenuron_CONF19_water

Title:	tribenuron_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425951
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF19_water
S	1.666287	-0.288080	-1.578062
O	2.123659	-1.199692	-2.605872
O	1.648457	1.141575	-1.842740
O	2.225784	2.602424	1.161953
O	0.522398	-2.755372	-0.548063
O	0.422147	1.281463	1.087289
O	-3.005841	2.367570	-0.870063
N	0.088703	-0.641122	-1.190632
N	-1.565782	-1.954420	-0.148927
N	-3.501305	-1.167438	0.819631
N	-2.247885	0.242734	-0.564580
N	-4.228681	1.034119	0.420301
C	2.623116	-0.581712	-0.114260
C	2.592837	0.316424	0.953518
C	3.498369	-1.656244	-0.120296
C	3.456387	0.111095	2.020267
C	-0.264212	-1.834599	-0.628219
C	4.340877	-1.857281	0.962126
C	4.319706	-0.975329	2.028612
C	1.617007	1.442639	1.052138
C	-2.462213	-0.919572	0.041733
C	-1.925421	-3.275174	0.371567
C	-4.361564	-0.162706	0.971294
C	-3.146747	1.181338	-0.329344
C	-5.567051	-0.415353	1.801387
C	1.405266	3.762876	1.347983
C	-1.845806	2.643074	-1.658476
H	-0.594931	0.129877	-1.171266
H	3.536691	-2.335103	-0.959565
H	3.447271	0.794667	2.858847
H	5.017661	-2.700209	0.960395
H	4.980104	-1.125347	2.871483
H	-1.414214	-4.039476	-0.201925
H	-1.659362	-3.377796	1.422223
H	-2.991530	-3.428226	0.259663
H	-6.351313	-0.841473	1.171024
H	-5.359508	-1.131867	2.592632
H	-5.952707	0.505467	2.231505
H	0.728323	3.903135	0.505843
H	0.833628	3.695315	2.272600
H	2.090341	4.602697	1.405514
H	-1.967746	3.663369	-2.010091
H	-1.773028	1.974357	-2.515252
H	-0.938963	2.578013	-1.057909

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	C13	1.773262
S1	N8	1.662381
S1	O3	1.454058
S1	O2	1.447971
O4	C26	1.433355
O4	C20	1.314447
O5	C17	1.213673
O6	C20	1.206194
O7	C27	1.429398
O7	C24	1.311251
N8	C17	1.365740
N8	H28	1.030616
N9	C22	1.464461
N9	C17	1.392179
N9	C21	1.382335
N10	C23	1.331365
N10	C21	1.321467
N11	C21	1.328348
N11	C24	1.320707
N12	C24	1.324471
N12	C23	1.324251
C13	C14	1.395606
C13	C15	1.385902
C14	C20	1.493429
C14	C16	1.387744
C15	C18	1.386316
C15	H29	1.080135
C16	C19	1.387698
C16	H30	1.081929
C18	C19	1.384081
C18	H31	1.081003
C19	H32	1.081232
C22	H34	1.088667
C22	H33	1.083690
C22	H35	1.082837
C23	C25	1.485289
C25	H36	1.092704
C25	H37	1.087444
C25	H38	1.087033
C26	H39	1.089552
C26	H40	1.089152
C26	H41	1.085328
C27	H44	1.089623
C27	H43	1.089286
C27	H42	1.086050

Solvation input


CPCM Dielectric	-0.05004379Eh
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	-1705.33857296	Eh
Nuclear Repulsion	2910.65023535	Eh
Electronic Energy	-4615.98880830	Eh
One Electron Energy	-8124.75160309	Eh
Two Electron Energy	3508.76279479	Eh
Potential Energy	-3404.52263278	Eh
Kinetic Energy	1699.18405982	Eh
Virial Ratio	2.00362204
Dispersion correction	-0.025339932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.86160	7.75049	-0.11111
y	3.25620	-2.54563	0.71057
z	10.07036	-7.57513	2.49523
μ [Debye]			6.60058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33857296	Eh
Final Single Point Energy	-1705.36391289
CPCM Dielectric	-0.05004379	Eh
Nuclear Repulsion	2910.65023535	Eh
Dispersion correction	-0.025339932	Eh

Report data

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