triasulfuron_CONF37_octanol

Title:	triasulfuron_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428801
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_CONF37_octanol
Cl	-1.044178	-3.478656	-1.542086
S	-1.637160	0.191676	1.898471
O	-1.039397	-0.466536	-0.862534
O	-2.151923	0.899154	3.052079
O	-1.549535	-1.256045	1.931802
O	-0.486817	2.909014	1.450207
O	2.993533	-2.169352	0.201788
N	-0.067913	0.679200	1.610039
N	1.508544	2.143869	0.723778
N	3.448152	1.714826	-0.397423
N	2.206835	-0.059777	0.510073
N	4.181844	-0.504004	-0.679079
C	-2.536558	0.716162	0.475474
C	-2.147951	0.278927	-0.800319
C	-3.644620	1.532386	0.652602
C	-2.909794	0.677950	-1.894700
C	-4.396405	1.917616	-0.443839
C	-4.022525	1.484599	-1.707011
C	-0.492515	-0.868455	-2.106041
C	0.253394	1.966709	1.281777
C	-1.153978	-2.095465	-2.678723
C	2.415092	1.226701	0.268516
C	4.304461	0.805009	-0.854087
C	3.118443	-0.879311	0.014570
C	5.494285	1.297759	-1.597395
C	1.881252	-2.652737	0.958990
H	-3.922348	1.870240	1.641706
H	-2.653512	0.370141	-2.899103
H	0.601945	-0.058178	1.353182
H	-5.261802	2.552283	-0.311287
H	-4.602084	1.780040	-2.571886
H	-0.533651	-0.060936	-2.843523
H	0.559577	-1.069494	-1.907803
H	1.731674	3.108367	0.508375
H	-0.639949	-2.375042	-3.597122
H	-2.207814	-1.946973	-2.904620
H	5.258078	2.196771	-2.163478
H	6.283331	1.557138	-0.887044
H	5.886340	0.533560	-2.264315
H	0.932826	-2.400389	0.486592
H	1.991175	-3.733385	0.981337
H	1.897897	-2.268881	1.978777

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	1.793660
S2	C13	1.763214
S2	N8	1.668355
S2	O5	1.450753
S2	O4	1.447867
O3	C19	1.416661
O3	C14	1.337340
O6	C20	1.210049
O7	C26	1.429750
O7	C24	1.309526
N8	C20	1.366994
N8	H29	1.028791
N9	C20	1.384973
N9	C22	1.367585
N9	H34	1.013135
N10	C23	1.330253
N10	C22	1.322480
N11	C22	1.325423
N11	C24	1.322191
N12	C23	1.326340
N12	C24	1.323943
C13	C14	1.403509
C13	C15	1.387587
C14	C16	1.391867
C15	C17	1.384112
C15	H27	1.081483
C16	C18	1.387112
C16	H28	1.081320
C17	C18	1.386684
C17	H30	1.081334
C18	H31	1.082212
C19	C21	1.507001
C19	H32	1.094376
C19	H33	1.089317
C21	H35	1.088965
C21	H36	1.087957
C23	C25	1.486940
C25	H38	1.092918
C25	H37	1.088332
C25	H39	1.087423
C26	H42	1.089765
C26	H40	1.089198
C26	H41	1.086454

Solvation input


CPCM Dielectric	-0.05334676Eh
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	-2051.61106818	Eh
Nuclear Repulsion	2923.18692682	Eh
Electronic Energy	-4974.79799500	Eh
One Electron Energy	-8629.02477312	Eh
Two Electron Energy	3654.22677812	Eh
Potential Energy	-4096.80729633	Eh
Kinetic Energy	2045.19622815	Eh
Virial Ratio	2.00313654
Dispersion correction	-0.025701158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.74470	-5.73657	1.00813
y	4.66246	-4.13446	0.52800
z	-12.56176	8.59114	-3.97061
μ [Debye]			10.49885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61106818	Eh
Final Single Point Energy	-2051.63676934
CPCM Dielectric	-0.05334676	Eh
Nuclear Repulsion	2923.18692682	Eh
Dispersion correction	-0.025701158	Eh

Report data

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