mesosulfuron_CONF314_octanol

Title:	mesosulfuron_CONF314_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428876
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF314_octanol
S	0.025908	0.744831	1.077557
S	5.414461	2.546456	0.602601
O	-1.023514	1.745748	1.132833
O	0.939369	0.594535	2.189384
O	-1.412150	3.014703	-1.876288
O	4.738573	3.472997	-0.293687
O	6.822487	2.746056	0.914841
O	-1.847946	0.832143	-1.647485
O	1.043087	-2.014437	0.715351
O	-4.701007	-5.589090	0.175491
O	-5.159734	-0.990219	0.587595
N	5.197411	1.025658	-0.016367
N	-0.789598	-0.678106	0.832812
N	-0.994656	-2.966838	0.525657
N	-2.843124	-4.276023	0.351711
N	-3.080562	-1.938429	0.555857
C	0.983568	1.021506	-0.389416
C	3.161343	1.132030	-1.396170
C	4.640761	0.864546	-1.349716
C	2.345710	0.789697	-0.324867
C	0.396048	1.593328	-1.517330
C	2.584910	1.713394	-2.515474
C	1.218396	1.941147	-2.578329
C	-1.080196	1.759391	-1.664442
C	4.533285	2.497964	2.139605
C	-0.161714	-1.885756	0.696351
C	-2.369524	-3.050271	0.477586
C	-2.800028	3.301183	-2.072712
C	-4.162258	-4.390330	0.300761
C	-4.403045	-2.068046	0.506786
C	-5.021426	-3.300009	0.374745
C	-3.844378	-6.725665	0.111182
C	-4.536193	0.286675	0.704673
H	5.153106	1.466500	-2.103725
H	4.821080	-0.178201	-1.616052
H	2.783857	0.354214	0.562437
H	3.206141	2.005960	-3.352676
H	0.795016	2.392453	-3.465920
H	5.964394	0.401917	0.203878
H	-1.812759	-0.649716	0.720287
H	4.946312	1.713613	2.771018
H	3.476204	2.313050	1.960031
H	4.655666	3.463316	2.629780
H	-3.199217	2.772991	-2.938456
H	-2.860390	4.372135	-2.242799
H	-3.382892	3.044585	-1.187495
H	-6.095755	-3.405431	0.334482
H	-3.250689	-6.835597	1.018891
H	-3.177702	-6.682029	-0.750222
H	-4.503768	-7.583704	0.009448
H	-3.904407	0.502742	-0.156208
H	-5.348670	1.007924	0.739410
H	-3.953601	0.369131	1.623249
H	-0.511940	-3.851445	0.438059

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.773604
S1	N13	1.658222
S1	O3	1.451267
S1	O4	1.446775
S2	C25	1.772344
S2	N12	1.656218
S2	O7	1.455978
S2	O6	1.455553
O5	C28	1.430685
O5	C24	1.315629
O8	C24	1.203959
O9	C26	1.211802
O10	C32	1.424694
O10	C29	1.320215
O11	C33	1.425822
O11	C30	1.319401
N12	C19	1.453835
N12	H39	1.012830
N13	C26	1.367947
N13	H40	1.029721
N14	C27	1.378236
N14	C26	1.375379
N14	H54	1.011542
N15	C29	1.325057
N15	C27	1.320079
N16	C30	1.329725
N16	C27	1.322079
C17	C21	1.394400
C17	C20	1.383233
C18	C19	1.504122
C18	C20	1.389294
C18	C22	1.386759
C19	H34	1.092417
C19	H35	1.091225
C20	H36	1.081169
C21	C24	1.492821
C21	C23	1.386706
C22	C23	1.386789
C22	H37	1.082788
C23	H38	1.082010
C25	H43	1.089566
C25	H41	1.088338
C25	H42	1.088053
C28	H46	1.090496
C28	H44	1.089886
C28	H45	1.086053
C29	C31	1.390123
C30	C31	1.384761
C31	H47	1.080240
C32	H48	1.090178
C32	H49	1.090127
C32	H50	1.086911
C33	H53	1.090869
C33	H51	1.089474
C33	H52	1.086980

Solvation input


CPCM Dielectric	-0.05724062Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.87319129	Eh
Nuclear Repulsion	4076.10708984	Eh
Electronic Energy	-6483.98028114	Eh
One Electron Energy	-11416.58586575	Eh
Two Electron Energy	4932.60558462	Eh
Potential Energy	-4807.49291597	Eh
Kinetic Energy	2399.61972468	Eh
Virial Ratio	2.00343949
Dispersion correction	-0.032711306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.82765	5.03061	-1.79704
y	-2.33579	0.21507	-2.12072
z	-4.86187	3.07973	-1.78214
μ [Debye]			8.39287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87319129	Eh
Final Single Point Energy	-2407.9059026
CPCM Dielectric	-0.05724062	Eh
Nuclear Repulsion	4076.10708984	Eh
Dispersion correction	-0.032711306	Eh

Report data

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