triasulfuron_CONF23_octanol

Title:	triasulfuron_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428811
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_CONF23_octanol
Cl	0.321848	-4.244345	1.084601
S	-1.715089	1.466725	-1.472690
O	-1.672104	-1.004587	0.080628
O	-1.668634	0.418956	-2.474247
O	-2.020848	2.820616	-1.881352
O	-0.585616	2.982334	0.813851
O	3.065558	-1.334058	-1.948612
N	-0.193857	1.420794	-0.786645
N	1.380734	1.878338	0.866135
N	3.386202	0.888110	1.307139
N	2.164117	0.254394	-0.595993
N	4.228795	-0.766653	-0.137549
C	-2.798818	1.030648	-0.150169
C	-2.658181	-0.204047	0.498211
C	-3.785016	1.931079	0.228205
C	-3.528889	-0.510893	1.539356
C	-4.653422	1.609185	1.256160
C	-4.515721	0.391471	1.904821
C	-1.359878	-2.167244	0.834926
C	0.141071	2.152959	0.315118
C	-0.152720	-2.784486	0.166412
C	2.338305	0.973660	0.503709
C	4.302276	-0.005454	0.945932
C	3.143109	-0.590907	-0.872852
C	5.507280	-0.140498	1.806070
C	1.937760	-1.187521	-2.813005
H	-3.872267	2.884401	-0.274257
H	-3.450451	-1.448645	2.072070
H	0.464842	0.710024	-1.126219
H	-5.423149	2.308232	1.552274
H	-5.184802	0.131822	2.714675
H	-1.129672	-1.899758	1.870165
H	-2.196530	-2.870742	0.829774
H	1.593273	2.415008	1.698804
H	0.694629	-2.103703	0.167973
H	-0.371273	-3.089538	-0.855053
H	6.272386	0.564958	1.473521
H	5.276868	0.090800	2.843769
H	5.928755	-1.140767	1.735521
H	1.874924	-0.178557	-3.219080
H	2.098820	-1.890196	-3.626060
H	1.006577	-1.437083	-2.305828

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	1.788707
S2	C13	1.764566
S2	N8	1.669405
S2	O4	1.450205
S2	O5	1.446898
O3	C19	1.420641
O3	C14	1.337007
O6	C20	1.210236
O7	C26	1.428488
O7	C24	1.309789
N8	C20	1.364597
N8	H29	1.026834
N9	C20	1.384125
N9	C22	1.366286
N9	H34	1.013176
N10	C23	1.329706
N10	C22	1.323218
N11	C22	1.325530
N11	C24	1.322728
N12	C23	1.326180
N12	C24	1.322978
C13	C14	1.401659
C13	C15	1.387995
C14	C16	1.391499
C15	C17	1.383632
C15	H27	1.081158
C16	C18	1.386241
C16	H28	1.081349
C17	C18	1.386561
C17	H30	1.081124
C18	H31	1.082105
C19	C21	1.511664
C19	H32	1.093738
C19	H33	1.093125
C21	H36	1.088215
C21	H35	1.086954
C23	C25	1.486644
C25	H37	1.092540
C25	H38	1.087845
C25	H39	1.087730
C26	H40	1.089428
C26	H42	1.089317
C26	H41	1.086624

Solvation input


CPCM Dielectric	-0.04899356Eh
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	-2051.61258651	Eh
Nuclear Repulsion	2877.01871097	Eh
Electronic Energy	-4928.63129748	Eh
One Electron Energy	-8535.78585427	Eh
Two Electron Energy	3607.15455678	Eh
Potential Energy	-4096.81900200	Eh
Kinetic Energy	2045.20641549	Eh
Virial Ratio	2.00313229
Dispersion correction	-0.024451864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.18588	-2.78392	0.40196
y	-1.10384	-0.41548	-1.51932
z	3.94310	-2.12817	1.81493
μ [Debye]			6.10236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61258651	Eh
Final Single Point Energy	-2051.63703837
CPCM Dielectric	-0.04899356	Eh
Nuclear Repulsion	2877.01871097	Eh
Dispersion correction	-0.024451864	Eh

Report data

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