tribenuron_CONF50_water

Title:	tribenuron_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425926
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_CONF50_water
S	1.803074	-0.323213	-1.561543
O	2.062481	-1.338353	-2.561872
O	1.912013	1.079233	-1.927762
O	1.188989	1.661070	0.888319
O	0.454108	-2.637931	-0.406513
O	3.117432	2.775866	0.668922
O	-5.634161	0.205731	0.896872
N	0.247607	-0.475657	-1.005166
N	-1.530344	-1.607209	0.032118
N	-2.021734	0.596055	-0.600708
N	-3.612113	-0.742195	0.470202
N	-4.141817	1.474620	-0.144880
C	2.865347	-0.618429	-0.171666
C	3.140147	0.400248	0.743257
C	3.515838	-1.840743	-0.096637
C	4.083144	0.167602	1.734454
C	-0.227622	-1.636038	-0.468691
C	4.431813	-2.066033	0.919588
C	4.715275	-1.063570	1.831409
C	2.492802	1.747158	0.733640
C	-2.407674	-0.544831	-0.040058
C	-2.025991	-2.839981	0.647533
C	-2.919864	1.576040	-0.636770
C	-4.423393	0.296593	0.399035
C	-2.514795	2.861565	-1.261127
C	0.436115	2.879352	0.882630
C	-6.040605	-1.013515	1.520725
H	-0.380756	0.351062	-1.010179
H	3.327038	-2.615000	-0.825737
H	4.316278	0.949376	2.444998
H	4.931667	-3.022431	0.983566
H	5.438400	-1.231746	2.617562
H	-1.198970	-3.516740	0.814871
H	-2.485849	-2.620241	1.604980
H	-2.754190	-3.329522	0.004624
H	-1.541626	2.783034	-1.737972
H	-3.253261	3.173245	-1.999132
H	-2.469956	3.644119	-0.502101
H	0.515633	3.382315	-0.080270
H	-0.594380	2.591899	1.062602
H	0.765054	3.549375	1.675790
H	-7.060752	-0.844164	1.852417
H	-5.415965	-1.248719	2.381222
H	-6.022951	-1.845795	0.818718

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	1.774073
S1	N8	1.658997
S1	O3	1.453561
S1	O2	1.448606
O4	C26	1.432153
O4	C20	1.315775
O5	C17	1.213430
O6	C20	1.205235
O7	C27	1.428618
O7	C24	1.312272
N8	C17	1.363867
N8	H28	1.038426
N9	C22	1.464284
N9	C17	1.395968
N9	C21	1.379697
N10	C23	1.329778
N10	C21	1.328495
N11	C21	1.322872
N11	C24	1.319970
N12	C24	1.327733
N12	C23	1.321140
C13	C14	1.396532
C13	C15	1.386658
C14	C20	1.494428
C14	C16	1.387746
C15	C18	1.386535
C15	H29	1.080142
C16	C19	1.387362
C16	H30	1.081848
C18	C19	1.384449
C18	H31	1.081039
C19	H32	1.081309
C22	H35	1.087776
C22	H34	1.084647
C22	H33	1.081651
C23	C25	1.485422
C25	H38	1.091110
C25	H37	1.089554
C25	H36	1.086557
C26	H39	1.089253
C26	H41	1.089144
C26	H40	1.084868
C27	H43	1.089014
C27	H44	1.088952
C27	H42	1.086001

Solvation input


CPCM Dielectric	-0.05695425Eh
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	-1705.33918177	Eh
Nuclear Repulsion	2873.31489184	Eh
Electronic Energy	-4578.65407362	Eh
One Electron Energy	-8048.70855286	Eh
Two Electron Energy	3470.05447924	Eh
Potential Energy	-3404.52981397	Eh
Kinetic Energy	1699.19063220	Eh
Virial Ratio	2.00361852
Dispersion correction	-0.025186390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.09461	10.64393	-2.45068
y	0.70730	-1.51790	-0.81060
z	10.11250	-6.99842	3.11408
μ [Debye]			10.28105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33918177	Eh
Final Single Point Energy	-1705.36436816
CPCM Dielectric	-0.05695425	Eh
Nuclear Repulsion	2873.31489184	Eh
Dispersion correction	-0.025186390	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License