tribenuron_CONF1_water

Title:	tribenuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425958
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_CONF1_water
S	1.586467	-0.234531	-1.460655
O	1.913058	-1.140854	-2.540682
O	1.571666	1.198220	-1.706118
O	2.631056	2.684781	0.882578
O	0.463995	-2.723371	-0.487884
O	0.765139	1.525554	1.309653
O	-3.099900	2.386065	-0.620671
N	0.051509	-0.553932	-0.905458
N	-1.626795	-1.947821	-0.016777
N	-3.757128	-1.321165	0.573182
N	-2.304741	0.272808	-0.334210
N	-4.490858	0.892908	0.262093
C	2.674600	-0.562944	-0.100335
C	2.805252	0.364696	0.933112
C	3.458064	-1.706227	-0.140893
C	3.732745	0.121514	1.935882
C	-0.318655	-1.796087	-0.476179
C	4.367778	-1.943182	0.878207
C	4.502621	-1.033070	1.913529
C	1.940936	1.578782	1.047702
C	-2.587743	-0.959977	0.073262
C	-2.017929	-3.287750	0.428466
C	-4.674222	-0.359828	0.651282
C	-3.286439	1.149262	-0.225393
C	-6.008798	-0.734417	1.185152
C	1.916361	3.924700	0.962076
C	-1.825261	2.763381	-1.146955
H	-0.622493	0.222536	-0.825395
H	3.374156	-2.408545	-0.957427
H	3.849665	0.830694	2.744616
H	4.974165	-2.837795	0.853985
H	5.215300	-1.214562	2.706257
H	-1.196301	-3.972791	0.269400
H	-2.265728	-3.283779	1.486445
H	-2.874781	-3.639680	-0.138800
H	-6.620604	-1.133181	0.372449
H	-5.926169	-1.511678	1.941483
H	-6.527378	0.126727	1.598482
H	1.126733	3.969454	0.211827
H	1.490009	4.072652	1.953575
H	2.648558	4.700732	0.762280
H	-1.563706	2.174104	-2.025270
H	-1.046242	2.671398	-0.391550
H	-1.924028	3.806580	-1.432122

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	1.772670
S1	N8	1.663237
S1	O3	1.453701
S1	O2	1.447253
O4	C26	1.433356
O4	C20	1.314064
O5	C17	1.213480
O6	C20	1.205799
O7	C27	1.429702
O7	C24	1.311763
N8	C17	1.365376
N8	H28	1.031306
N9	C22	1.465141
N9	C17	1.394741
N9	C21	1.381073
N10	C23	1.330913
N10	C21	1.322058
N11	C21	1.328865
N11	C24	1.320509
N12	C23	1.324552
N12	C24	1.324381
C13	C14	1.394847
C13	C15	1.386563
C14	C20	1.494717
C14	C16	1.387418
C15	C18	1.386467
C15	H29	1.080286
C16	C19	1.387902
C16	H30	1.081969
C18	C19	1.385055
C18	H31	1.081029
C19	H32	1.081327
C22	H34	1.086618
C22	H35	1.086205
C22	H33	1.081506
C23	C25	1.485405
C25	H36	1.092614
C25	H37	1.087657
C25	H38	1.086893
C26	H39	1.090132
C26	H40	1.089374
C26	H41	1.085475
C27	H42	1.089539
C27	H43	1.089022
C27	H44	1.085974

Solvation input


CPCM Dielectric	-0.04984874Eh
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	-1705.33905344	Eh
Nuclear Repulsion	2886.10741963	Eh
Electronic Energy	-4591.44647307	Eh
One Electron Energy	-8075.50587960	Eh
Two Electron Energy	3484.05940653	Eh
Potential Energy	-3404.50966515	Eh
Kinetic Energy	1699.17061171	Eh
Virial Ratio	2.00363027
Dispersion correction	-0.024821172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33556	7.50113	0.16557
y	2.83169	-2.24405	0.58764
z	8.51911	-6.25216	2.26694
μ [Debye]			5.96742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33905344	Eh
Final Single Point Energy	-1705.36387461
CPCM Dielectric	-0.04984874	Eh
Nuclear Repulsion	2886.10741963	Eh
Dispersion correction	-0.024821172	Eh

Report data

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