triasulfuron_CONF4_octanol

Title:	triasulfuron_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428799
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_CONF4_octanol
Cl	0.749489	-2.712530	0.845697
S	-1.647292	1.260145	-1.265339
O	-1.930398	-1.260632	0.213275
O	-1.606561	0.218648	-2.274221
O	-1.840171	2.636176	-1.675732
O	-0.514742	2.773152	1.021186
O	3.143118	-1.466152	-1.840852
N	-0.178079	1.115738	-0.492673
N	1.507580	1.774065	0.970530
N	3.647420	1.018094	1.195090
N	2.269631	0.142901	-0.493657
N	4.466448	-0.649229	-0.248595
C	-2.846341	0.879877	-0.031844
C	-2.887222	-0.393912	0.556205
C	-3.784546	1.850176	0.291613
C	-3.906475	-0.668227	1.465020
C	-4.789910	1.564837	1.198352
C	-4.843974	0.305140	1.774219
C	-1.975981	-2.576877	0.740419
C	0.210951	1.944503	0.519180
C	-0.803859	-3.348661	0.209704
C	2.503083	0.945228	0.533622
C	4.600344	0.198302	0.762783
C	3.281855	-0.634186	-0.838420
C	5.900202	0.212843	1.485533
C	1.905724	-1.490412	-2.554919
H	-3.735174	2.827744	-0.166976
H	-3.984053	-1.636119	1.940043
H	0.494509	0.430872	-0.859596
H	-5.522391	2.319100	1.449254
H	-5.627060	0.067244	2.482331
H	-1.959716	-2.563504	1.833577
H	-2.890444	-3.086488	0.417356
H	1.758514	2.374634	1.746823
H	-0.756445	-3.318935	-0.877285
H	-0.887429	-4.385313	0.529347
H	5.873008	-0.522349	2.293649
H	6.720473	-0.057498	0.824259
H	6.091274	1.185833	1.932787
H	1.071173	-1.750166	-1.904458
H	1.707664	-0.535520	-3.041920
H	2.021530	-2.261241	-3.312032

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	1.795004
S2	C13	1.761770
S2	N8	1.666269
S2	O4	1.450592
S2	O5	1.448822
O3	C19	1.418612
O3	C14	1.335783
O6	C20	1.210496
O7	C26	1.428854
O7	C24	1.310071
N8	C20	1.364567
N8	H29	1.027642
N9	C20	1.383478
N9	C22	1.367072
N9	H34	1.013056
N10	C23	1.329290
N10	C22	1.323766
N11	C22	1.324209
N11	C24	1.321864
N12	C23	1.326319
N12	C24	1.323397
C13	C14	1.403571
C13	C15	1.387924
C14	C16	1.392864
C15	C17	1.383601
C15	H27	1.080917
C16	C18	1.386345
C16	H28	1.080963
C17	C18	1.386139
C17	H30	1.080922
C18	H31	1.082239
C19	C21	1.500393
C19	H33	1.095589
C19	H32	1.093361
C21	H35	1.088429
C21	H36	1.088027
C23	C25	1.487350
C25	H37	1.092840
C25	H39	1.087775
C25	H38	1.087756
C26	H41	1.090053
C26	H40	1.089517
C26	H42	1.086650

Solvation input


CPCM Dielectric	-0.04891580Eh
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	-2051.61390307	Eh
Nuclear Repulsion	2908.12557437	Eh
Electronic Energy	-4959.73947744	Eh
One Electron Energy	-8599.91643442	Eh
Two Electron Energy	3640.17695698	Eh
Potential Energy	-4096.81515686	Eh
Kinetic Energy	2045.20125379	Eh
Virial Ratio	2.00313546
Dispersion correction	-0.024507091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75008	0.04730	-0.70278
y	-7.00705	4.19060	-2.81644
z	3.51609	-1.77403	1.74206
μ [Debye]			8.60504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61390307	Eh
Final Single Point Energy	-2051.63841016
CPCM Dielectric	-0.0489158	Eh
Nuclear Repulsion	2908.12557437	Eh
Dispersion correction	-0.024507091	Eh

Report data

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