tribenuron_CONF46_octanol

Title:	tribenuron_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425964
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_CONF46_octanol
S	1.622462	-0.119592	-1.499001
O	1.904452	-0.961034	-2.642225
O	1.620681	1.324488	-1.658129
O	0.948149	1.392079	1.214450
O	0.522959	-2.608348	-0.419159
O	2.814553	2.615767	1.339878
O	-3.214231	2.299181	-1.175913
N	0.101126	-0.456986	-0.916476
N	-1.524820	-1.781970	0.149727
N	-3.635597	-1.114068	0.762790
N	-2.307328	0.321015	-0.519955
N	-4.479692	0.973754	0.084152
C	2.755767	-0.553499	-0.201286
C	2.982798	0.295693	0.883605
C	3.504279	-1.708559	-0.370861
C	3.975009	-0.042328	1.795135
C	-0.249433	-1.675545	-0.413750
C	4.472694	-2.041952	0.562391
C	4.706317	-1.210731	1.644706
C	2.250121	1.571269	1.144481
C	-2.513098	-0.821415	0.127867
C	-1.845074	-3.038974	0.828746
C	-4.583838	-0.181715	0.721642
C	-3.320877	1.167165	-0.525672
C	-5.864146	-0.478176	1.417848
C	0.135834	2.544992	1.449280
C	-2.015679	2.573236	-1.902572
H	-0.595807	0.300078	-0.915761
H	3.345927	-2.349294	-1.225934
H	4.169861	0.608803	2.637090
H	5.048201	-2.948287	0.432668
H	5.465870	-1.463407	2.372321
H	-2.690029	-3.529804	0.351825
H	-0.988752	-3.699055	0.781715
H	-2.085490	-2.855361	1.872876
H	-6.392050	0.436734	1.676721
H	-6.510450	-1.060305	0.756367
H	-5.695278	-1.073408	2.312984
H	0.263551	3.288436	0.662894
H	-0.890543	2.190223	1.454072
H	0.362407	2.996380	2.415209
H	-2.184940	3.525590	-2.397521
H	-1.818059	1.808560	-2.653882
H	-1.157168	2.666126	-1.237468

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	1.776716
S1	N8	1.663621
S1	O3	1.452822
S1	O2	1.447240
O4	C26	1.429758
O4	C20	1.316106
O5	C17	1.211090
O6	C20	1.203220
O7	C27	1.428169
O7	C24	1.309827
N8	C17	1.364006
N8	H28	1.029010
N9	C22	1.464134
N9	C17	1.398372
N9	C21	1.378346
N10	C23	1.330465
N10	C21	1.322413
N11	C21	1.329346
N11	C24	1.320335
N12	C23	1.323763
N12	C24	1.323686
C13	C14	1.396302
C13	C15	1.386791
C14	C20	1.493977
C14	C16	1.389110
C15	C18	1.385618
C15	H29	1.080170
C16	C19	1.386581
C16	H30	1.082048
C18	C19	1.384527
C18	H31	1.081425
C19	H32	1.081753
C22	H33	1.087344
C22	H35	1.087070
C22	H34	1.082223
C23	C25	1.487206
C25	H37	1.092767
C25	H38	1.088157
C25	H36	1.087547
C26	H41	1.090002
C26	H39	1.089690
C26	H40	1.085971
C27	H43	1.090069
C27	H44	1.089969
C27	H42	1.086555

Solvation input


CPCM Dielectric	-0.04469349Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.34095223	Eh
Nuclear Repulsion	2907.65735605	Eh
Electronic Energy	-4612.99830828	Eh
One Electron Energy	-8116.83445694	Eh
Two Electron Energy	3503.83614866	Eh
Potential Energy	-3404.53609907	Eh
Kinetic Energy	1699.19514684	Eh
Virial Ratio	2.00361689
Dispersion correction	-0.025945865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.62963	10.13469	-1.49494
y	-0.54395	-0.24607	-0.79002
z	9.21123	-7.07541	2.13582
μ [Debye]			6.92411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34095223	Eh
Final Single Point Energy	-1705.3668981
CPCM Dielectric	-0.04469349	Eh
Nuclear Repulsion	2907.65735605	Eh
Dispersion correction	-0.025945865	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License