triasulfuron_CONF40_octanol

Title:	triasulfuron_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428798
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_CONF40_octanol
Cl	-1.108066	-3.693065	-0.971342
S	-1.651232	1.309888	-1.345372
O	-1.039272	-0.929433	0.401862
O	-1.569071	0.206800	-2.283153
O	-2.168269	2.585157	-1.794897
O	-0.513333	3.127075	0.705144
O	3.053274	-1.525838	-1.559642
N	-0.077688	1.505167	-0.824372
N	1.497663	2.106549	0.780512
N	3.455961	1.099558	1.370939
N	2.232383	0.287395	-0.462169
N	4.224224	-0.779135	0.180335
C	-2.537799	0.829602	0.103379
C	-2.139841	-0.302469	0.831486
C	-3.640794	1.580008	0.484477
C	-2.881452	-0.659548	1.954380
C	-4.375964	1.207773	1.596367
C	-3.988258	0.091457	2.321643
C	-0.501788	-2.035880	1.104787
C	0.239396	2.302610	0.239213
C	-1.193179	-3.336445	0.784056
C	2.423468	1.128033	0.544653
C	4.331300	0.123858	1.145595
C	3.160413	-0.645372	-0.596422
C	5.528112	0.061125	2.026202
C	1.946672	-1.436674	-2.460399
H	-3.926497	2.455911	-0.081111
H	-2.614069	-1.517966	2.554974
H	0.595956	0.777602	-1.095631
H	-5.237907	1.787853	1.894873
H	-4.552204	-0.207126	3.195750
H	0.545088	-2.086360	0.808320
H	-0.523483	-1.874597	2.186836
H	1.713036	2.720206	1.557549
H	-2.244650	-3.340956	1.063851
H	-0.691243	-4.143950	1.314673
H	5.935983	-0.946207	2.066765
H	6.304992	0.718382	1.627524
H	5.294579	0.406421	3.031291
H	1.930594	-0.479206	-2.980670
H	2.095309	-2.234065	-3.183359
H	0.998154	-1.593709	-1.946854

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	1.793277
S2	C13	1.765094
S2	N8	1.669016
S2	O4	1.450168
S2	O5	1.447657
O3	C19	1.416763
O3	C14	1.337502
O6	C20	1.209725
O7	C26	1.429644
O7	C24	1.309386
N8	C20	1.366627
N8	H29	1.027973
N9	C20	1.383720
N9	C22	1.367566
N9	H34	1.013285
N10	C23	1.330033
N10	C22	1.322725
N11	C22	1.325472
N11	C24	1.322618
N12	C23	1.326118
N12	C24	1.323986
C13	C14	1.403601
C13	C15	1.387423
C14	C16	1.392258
C15	C17	1.383956
C15	H27	1.081074
C16	C18	1.387051
C16	H28	1.081244
C17	C18	1.386543
C17	H30	1.080992
C18	H31	1.082243
C19	C21	1.507435
C19	H33	1.094218
C19	H32	1.089215
C21	H36	1.088834
C21	H35	1.088070
C23	C25	1.487200
C25	H38	1.092920
C25	H39	1.088104
C25	H37	1.087530
C26	H42	1.089988
C26	H40	1.089810
C26	H41	1.086553

Solvation input


CPCM Dielectric	-0.05338109Eh
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	-2051.61139605	Eh
Nuclear Repulsion	2918.12175185	Eh
Electronic Energy	-4969.73314790	Eh
One Electron Energy	-8618.96661440	Eh
Two Electron Energy	3649.23346650	Eh
Potential Energy	-4096.80895866	Eh
Kinetic Energy	2045.19756261	Eh
Virial Ratio	2.00313605
Dispersion correction	-0.025422019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.08657	-6.01864	1.06793
y	-4.07043	2.02168	-2.04874
z	12.63004	-9.22986	3.40018
μ [Debye]			10.44894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61139605	Eh
Final Single Point Energy	-2051.63681807
CPCM Dielectric	-0.05338109	Eh
Nuclear Repulsion	2918.12175185	Eh
Dispersion correction	-0.025422019	Eh

Report data

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