triasulfuron_CONF7_water

Title:	triasulfuron_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428775
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF7_water
Cl	0.764801	-1.646397	1.795326
S	-1.730213	1.233739	-1.512502
O	-1.658087	-1.315077	-0.125930
O	-1.647643	0.236632	-2.564240
O	-2.081650	2.594171	-1.869420
O	-0.678869	2.656597	0.857435
O	3.125368	-1.366371	-2.114402
N	-0.208313	1.219528	-0.834831
N	1.371733	1.718535	0.799286
N	3.386426	0.738967	1.225683
N	2.208949	0.189177	-0.731790
N	4.257131	-0.862105	-0.265358
C	-2.814117	0.706215	-0.230324
C	-2.683354	-0.578068	0.317027
C	-3.820365	1.569401	0.182823
C	-3.614814	-0.986587	1.267943
C	-4.729510	1.155949	1.138886
C	-4.622639	-0.122430	1.666428
C	-1.394926	-2.598693	0.418835
C	0.099308	1.911115	0.299276
C	-0.780128	-2.560505	1.794844
C	2.349860	0.844070	0.410810
C	4.315452	-0.133431	0.841588
C	3.183365	-0.657397	-1.012502
C	5.478955	-0.331953	1.742141
C	1.994963	-1.211637	-2.976821
H	-3.898028	2.560653	-0.240289
H	-3.573168	-1.972478	1.708400
H	0.490513	0.574347	-1.225348
H	-5.512432	1.825172	1.466049
H	-5.333187	-0.460206	2.408972
H	-2.299747	-3.212539	0.452869
H	-0.710373	-3.069556	-0.284382
H	1.550781	2.206421	1.668743
H	-0.561572	-3.579475	2.107992
H	-1.421412	-2.100622	2.542897
H	5.743218	0.590030	2.254969
H	5.215082	-1.066560	2.506878
H	6.341048	-0.712087	1.200448
H	1.911780	-0.189908	-3.345480
H	2.172282	-1.881500	-3.812908
H	1.070463	-1.498790	-2.475811

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.795104
S2	C13	1.759861
S2	N8	1.666019
S2	O4	1.451617
S2	O5	1.449715
O3	C19	1.419046
O3	C14	1.338120
O6	C20	1.213608
O7	C26	1.430218
O7	C24	1.311561
N8	C20	1.363496
N8	H29	1.028163
N9	C20	1.380638
N9	C22	1.368333
N9	H34	1.012939
N10	C23	1.331051
N10	C22	1.322699
N11	C22	1.324491
N11	C24	1.320974
N12	C23	1.326536
N12	C24	1.324048
C13	C14	1.402168
C13	C15	1.388638
C14	C16	1.392389
C15	C17	1.382586
C15	H27	1.080572
C16	C18	1.386098
C16	H28	1.080610
C17	C18	1.387074
C17	H30	1.080677
C18	H31	1.081824
C19	C21	1.507593
C19	H32	1.093922
C19	H33	1.088503
C21	H35	1.088177
C21	H36	1.087346
C23	C25	1.484637
C25	H38	1.092748
C25	H37	1.087603
C25	H39	1.086802
C26	H42	1.090031
C26	H40	1.089385
C26	H41	1.085910

Solvation input


CPCM Dielectric	-0.06034496Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.60927454	Eh
Nuclear Repulsion	2954.53306779	Eh
Electronic Energy	-5006.14234233	Eh
One Electron Energy	-8692.82070274	Eh
Two Electron Energy	3686.67836042	Eh
Potential Energy	-4096.82219345	Eh
Kinetic Energy	2045.21291892	Eh
Virial Ratio	2.00312748
Dispersion correction	-0.025751849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30472	-0.57780	-0.27308
y	-9.70163	6.45648	-3.24515
z	3.97961	-1.73950	2.24010
μ [Debye]			10.04689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.60927454	Eh
Final Single Point Energy	-2051.63502638
CPCM Dielectric	-0.06034496	Eh
Nuclear Repulsion	2954.53306779	Eh
Dispersion correction	-0.025751849	Eh

Report data

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