triasulfuron_CONF28_water

Title:	triasulfuron_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428788
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_CONF28_water
Cl	1.323750	2.621677	1.159025
S	-1.974889	0.274998	-1.629543
O	-1.192799	0.868240	1.139439
O	-2.655378	-0.396767	-2.720566
O	-1.553928	1.654496	-1.806522
O	-1.528302	-2.479159	-0.657958
O	3.504285	1.242361	-1.327980
N	-0.554858	-0.531993	-1.294605
N	0.675717	-2.215314	-0.255791
N	2.817408	-2.184588	0.528639
N	2.047626	-0.440657	-0.848724
N	4.232444	-0.375700	0.011309
C	-2.970134	0.123472	-0.184918
C	-2.477283	0.504907	1.071814
C	-4.280508	-0.307635	-0.342937
C	-3.340019	0.452070	2.163224
C	-5.127560	-0.352647	0.749594
C	-4.650249	0.032123	1.993319
C	-0.625714	1.163494	2.408213
C	-0.539907	-1.780672	-0.743542
C	0.862043	1.279906	2.257191
C	1.886152	-1.578552	-0.192812
C	3.975082	-1.535945	0.603982
C	3.239001	0.118235	-0.708011
C	5.061101	-2.135127	1.421048
C	2.524586	1.806661	-2.202720
H	-4.644237	-0.609195	-1.314877
H	-3.005267	0.738516	3.150169
H	0.310930	0.020937	-1.279390
H	-6.148432	-0.685074	0.628150
H	-5.303320	0.002439	2.855215
H	-1.054470	2.082457	2.815636
H	-0.816953	0.351080	3.116301
H	0.636062	-3.114636	0.208719
H	1.300693	0.364745	1.866372
H	1.299968	1.486653	3.231143
H	5.994524	-2.155102	0.859931
H	5.234001	-1.520650	2.306489
H	4.812714	-3.142184	1.743101
H	2.953281	2.740101	-2.555576
H	2.337225	1.152399	-3.053363
H	1.588639	2.015082	-1.686675

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	1.794294
S2	C13	1.760799
S2	N8	1.667305
S2	O5	1.453115
S2	O4	1.450746
O3	C19	1.420756
O3	C14	1.336594
O6	C20	1.213315
O7	C26	1.429481
O7	C24	1.310876
N8	C20	1.364952
N8	H29	1.027401
N9	C20	1.380057
N9	C22	1.369155
N9	H34	1.012977
N10	C23	1.329144
N10	C22	1.324767
N11	C24	1.323456
N11	C22	1.323291
N12	C23	1.328030
N12	C24	1.322241
C13	C14	1.402772
C13	C15	1.388490
C14	C16	1.392222
C15	C17	1.383166
C15	H27	1.080696
C16	C18	1.386335
C16	H28	1.080819
C17	C18	1.386624
C17	H30	1.080480
C18	H31	1.081780
C19	C21	1.499927
C19	H33	1.094522
C19	H32	1.092849
C21	H36	1.087706
C21	H35	1.087508
C23	C25	1.485279
C25	H38	1.091550
C25	H37	1.089279
C25	H39	1.086084
C26	H41	1.089384
C26	H42	1.088916
C26	H40	1.086093

Solvation input


CPCM Dielectric	-0.06308110Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.61071785	Eh
Nuclear Repulsion	2948.42343019	Eh
Electronic Energy	-5000.03414804	Eh
One Electron Energy	-8679.83433678	Eh
Two Electron Energy	3679.80018874	Eh
Potential Energy	-4096.80375406	Eh
Kinetic Energy	2045.19303621	Eh
Virial Ratio	2.00313793
Dispersion correction	-0.026262597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.92070	-2.95927	0.96143
y	-4.09694	3.54616	-0.55078
z	10.85724	-6.96447	3.89276
μ [Debye]			10.28763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61071785	Eh
Final Single Point Energy	-2051.63698045
CPCM Dielectric	-0.0630811	Eh
Nuclear Repulsion	2948.42343019	Eh
Dispersion correction	-0.026262597	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License