triasulfuron_CONF33_octanol

Title:	triasulfuron_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428803
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_CONF33_octanol
Cl	0.316985	-3.995402	1.951493
S	-1.443620	2.223290	0.978139
O	-1.638258	-0.658993	1.238336
O	-1.721274	3.586783	0.577820
O	-1.057915	1.950162	2.348306
O	-1.079247	2.114960	-1.947626
O	4.774046	-1.253217	-2.544866
N	-0.166611	1.637764	0.075938
N	0.898174	1.035592	-1.907119
N	2.101725	0.257975	-0.073335
N	2.832202	-0.099548	-2.278845
N	4.092417	-0.914933	-0.460419
C	-2.812174	1.217042	0.507260
C	-2.765811	-0.168361	0.718772
C	-3.931579	1.820908	-0.046102
C	-3.871317	-0.934609	0.363695
C	-5.028935	1.049934	-0.389379
C	-4.988851	-0.320667	-0.181932
C	-1.458648	-2.063095	1.350139
C	-0.184010	1.635475	-1.288708
C	-0.019754	-2.246277	1.777615
C	1.977296	0.378747	-1.387066
C	3.180214	-0.404329	0.345163
C	3.864757	-0.734006	-1.756891
C	3.351935	-0.601318	1.808882
C	4.617568	-1.133098	-3.958155
H	-3.949462	2.889071	-0.211677
H	-3.874765	-2.006289	0.509604
H	0.592059	1.141719	0.562303
H	-5.903776	1.517020	-0.819561
H	-5.840962	-0.931855	-0.449519
H	-2.142676	-2.482676	2.092768
H	-1.634796	-2.554437	0.389252
H	0.864291	1.073496	-2.919014
H	0.177672	-1.771064	2.736579
H	0.662313	-1.850069	1.029007
H	3.217184	-1.656052	2.057286
H	4.362007	-0.329634	2.114598
H	2.633986	-0.016024	2.377496
H	4.629433	-0.090309	-4.274708
H	5.470011	-1.649539	-4.390881
H	3.697394	-1.605761	-4.300944

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	1.789711
S2	C13	1.762726
S2	N8	1.669599
S2	O5	1.449388
S2	O4	1.447916
O3	C19	1.419951
O3	C14	1.334932
O6	C20	1.210590
O7	C26	1.426990
O7	C24	1.310455
N8	C20	1.364759
N8	H29	1.028684
N9	C20	1.383262
N9	C22	1.366164
N9	H34	1.013171
N10	C23	1.333014
N10	C22	1.325126
N11	C22	1.324726
N11	C24	1.319524
N12	C24	1.328685
N12	C23	1.319770
C13	C14	1.402223
C13	C15	1.387058
C14	C16	1.391172
C15	C17	1.384352
C15	H27	1.081068
C16	C18	1.386909
C16	H28	1.081573
C17	C18	1.386791
C17	H30	1.081005
C18	H31	1.082242
C19	C21	1.512186
C19	H33	1.093503
C19	H32	1.093362
C21	H35	1.088309
C21	H36	1.087479
C23	C25	1.486865
C25	H37	1.091937
C25	H38	1.089734
C25	H39	1.086895
C26	H40	1.089842
C26	H42	1.089787
C26	H41	1.086564

Solvation input


CPCM Dielectric	-0.04881208Eh
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	-2051.61379012	Eh
Nuclear Repulsion	2832.80639944	Eh
Electronic Energy	-4884.42018956	Eh
One Electron Energy	-8447.93545606	Eh
Two Electron Energy	3563.51526650	Eh
Potential Energy	-4096.81264968	Eh
Kinetic Energy	2045.19885956	Eh
Virial Ratio	2.00313658
Dispersion correction	-0.023358329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.56843	-2.28271	0.28572
y	-4.55833	1.91104	-2.64729
z	-5.99557	4.44486	-1.55071
μ [Debye]			7.83208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61379012	Eh
Final Single Point Energy	-2051.63714845
CPCM Dielectric	-0.04881208	Eh
Nuclear Repulsion	2832.80639944	Eh
Dispersion correction	-0.023358329	Eh

Report data

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