tribenuron_CONF49_water

Title:	tribenuron_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425928
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_CONF49_water
S	1.790638	-0.358662	-1.566759
O	2.033069	-1.395949	-2.549251
O	1.904632	1.036148	-1.961523
O	1.196157	1.656351	0.861321
O	0.454539	-2.628584	-0.323079
O	3.121069	2.770912	0.615992
O	-5.641695	0.227058	0.904350
N	0.239188	-0.489546	-0.993593
N	-1.528224	-1.587297	0.096709
N	-2.031326	0.592689	-0.606398
N	-3.612637	-0.719409	0.509784
N	-4.153958	1.475616	-0.168741
C	2.866895	-0.633082	-0.184498
C	3.148817	0.397118	0.714900
C	3.524395	-1.851213	-0.104973
C	4.104979	0.179130	1.696946
C	-0.229876	-1.630705	-0.412591
C	4.455989	-2.060567	0.900214
C	4.745766	-1.047223	1.797861
C	2.497876	1.742260	0.695705
C	-2.410437	-0.531797	-0.009121
C	-2.011411	-2.792617	0.774737
C	-2.933298	1.568091	-0.666090
C	-4.429937	0.311716	0.407024
C	-2.536088	2.838055	-1.326232
C	0.439678	2.872549	0.847675
C	-6.043728	-0.979621	1.555865
H	-0.385958	0.338560	-1.020368
H	3.330406	-2.635423	-0.821825
H	4.343195	0.968870	2.396836
H	4.961901	-3.013586	0.966664
H	5.479767	-1.203775	2.576153
H	-2.426853	-2.534153	1.743555
H	-2.772789	-3.293627	0.180940
H	-1.185378	-3.473770	0.928237
H	-3.264615	3.110571	-2.089331
H	-2.520413	3.647529	-0.595075
H	-1.552827	2.759990	-1.781897
H	0.513281	3.367071	-0.119814
H	-0.589020	2.584420	1.034848
H	0.770532	3.550559	1.632913
H	-5.420995	-1.190832	2.423798
H	-6.018867	-1.827965	0.873680
H	-7.066095	-0.808048	1.879636

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	1.773212
S1	N8	1.659110
S1	O3	1.454073
S1	O2	1.449147
O4	C26	1.432335
O4	C20	1.315021
O5	C17	1.213342
O6	C20	1.205342
O7	C27	1.429047
O7	C24	1.312577
N8	C17	1.363755
N8	H28	1.037923
N9	C22	1.464919
N9	C17	1.395342
N9	C21	1.379703
N10	C23	1.329859
N10	C21	1.328508
N11	C21	1.322779
N11	C24	1.319757
N12	C24	1.327529
N12	C23	1.321332
C13	C14	1.396320
C13	C15	1.386533
C14	C20	1.494490
C14	C16	1.387868
C15	C18	1.386397
C15	H29	1.080043
C16	C19	1.387348
C16	H30	1.081796
C18	C19	1.384416
C18	H31	1.081022
C19	H32	1.081205
C22	H34	1.087797
C22	H33	1.085359
C22	H35	1.081602
C23	C25	1.485386
C25	H37	1.090910
C25	H36	1.089650
C25	H38	1.086521
C26	H39	1.089038
C26	H41	1.088926
C26	H40	1.084561
C27	H42	1.088905
C27	H43	1.088890
C27	H44	1.086048

Solvation input


CPCM Dielectric	-0.05687995Eh
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	-1705.33911844	Eh
Nuclear Repulsion	2873.38310340	Eh
Electronic Energy	-4578.72222183	Eh
One Electron Energy	-8048.84725613	Eh
Two Electron Energy	3470.12503430	Eh
Potential Energy	-3404.52975690	Eh
Kinetic Energy	1699.19063846	Eh
Virial Ratio	2.00361848
Dispersion correction	-0.025186011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.00303	10.58976	-2.41327
y	0.92889	-1.68149	-0.75261
z	10.19410	-7.06619	3.12791
μ [Debye]			10.22236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33911844	Eh
Final Single Point Energy	-1705.36430445
CPCM Dielectric	-0.05687995	Eh
Nuclear Repulsion	2873.3831034	Eh
Dispersion correction	-0.025186011	Eh

Report data

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