triasulfuron_CONF38_octanol

Title:	triasulfuron_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428800
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_CONF38_octanol
Cl	-1.111976	-3.689285	-0.948497
S	-1.679652	1.310025	-1.383724
O	-1.097342	-0.912066	0.398996
O	-1.596104	0.197522	-2.309710
O	-2.184967	2.584176	-1.848590
O	-0.544669	3.130245	0.667199
O	3.037691	-1.509769	-1.600549
N	-0.109829	1.496979	-0.849547
N	1.450073	2.083353	0.775997
N	3.417036	1.087311	1.356734
N	2.194540	0.275839	-0.476908
N	4.207737	-0.764893	0.140123
C	-2.586518	0.847204	0.058589
C	-2.206818	-0.281826	0.799897
C	-3.692700	1.604760	0.416365
C	-2.974059	-0.634047	1.906323
C	-4.450704	1.240317	1.515114
C	-4.084667	0.122523	2.248834
C	-0.573089	-2.008490	1.127249
C	0.203037	2.293910	0.215188
C	-1.247208	-3.316533	0.800252
C	2.381660	1.112328	0.534000
C	4.303520	0.124855	1.118139
C	3.136789	-0.639700	-0.627912
C	5.497893	0.061092	2.000631
C	1.911145	-1.445491	-2.478465
H	-3.961758	2.479886	-0.158506
H	-2.724049	-1.492563	2.513762
H	0.560022	0.761807	-1.110440
H	-5.314489	1.826624	1.795492
H	-4.668088	-0.172574	3.110936
H	0.482214	-2.055388	0.861172
H	-0.625900	-1.836610	2.206767
H	1.666099	2.697686	1.552180
H	-2.305605	-3.326483	1.051193
H	-0.753972	-4.114950	1.351208
H	5.255527	0.382586	3.011341
H	5.918762	-0.941349	2.022778
H	6.267216	0.736262	1.619208
H	2.064023	-2.237754	-3.206310
H	0.978067	-1.626776	-1.945434
H	1.861273	-0.487980	-2.996340

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	1.793141
S2	C13	1.765468
S2	N8	1.668724
S2	O4	1.449860
S2	O5	1.447378
O3	C19	1.416806
O3	C14	1.337483
O6	C20	1.209477
O7	C26	1.429676
O7	C24	1.308764
N8	C20	1.366252
N8	H29	1.028223
N9	C20	1.383452
N9	C22	1.367226
N9	H34	1.013179
N10	C23	1.330076
N10	C22	1.322694
N11	C22	1.325392
N11	C24	1.322440
N12	C23	1.325647
N12	C24	1.323813
C13	C14	1.403003
C13	C15	1.387636
C14	C16	1.391724
C15	C17	1.383704
C15	H27	1.081071
C16	C18	1.386781
C16	H28	1.080989
C17	C18	1.386287
C17	H30	1.080968
C18	H31	1.081981
C19	C21	1.507428
C19	H33	1.094391
C19	H32	1.089340
C21	H36	1.088257
C21	H35	1.087784
C23	C25	1.486400
C25	H39	1.092335
C25	H37	1.087950
C25	H38	1.087432
C26	H41	1.089780
C26	H42	1.089729
C26	H40	1.086651

Solvation input


CPCM Dielectric	-0.05325241Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.61149598	Eh
Nuclear Repulsion	2916.99445062	Eh
Electronic Energy	-4968.60594660	Eh
One Electron Energy	-8616.72555360	Eh
Two Electron Energy	3648.11960699	Eh
Potential Energy	-4096.82823441	Eh
Kinetic Energy	2045.21673843	Eh
Virial Ratio	2.00312669
Dispersion correction	-0.025358746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.76320	-5.78285	0.98035
y	-4.01013	1.96669	-2.04344
z	12.62729	-9.19420	3.43309
μ [Debye]			10.45628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61149598	Eh
Final Single Point Energy	-2051.63685473
CPCM Dielectric	-0.05325241	Eh
Nuclear Repulsion	2916.99445062	Eh
Dispersion correction	-0.025358746	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License