sulfosulfuron_CONF268_octanol

Title:	sulfosulfuron_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425728
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF268_octanol
S	-0.747295	-1.348973	-2.163436
S	-1.356890	1.742474	-0.510906
O	-1.167648	-0.938757	-3.497111
O	0.495863	-0.813026	-1.615651
O	-2.103456	2.799142	0.133697
O	-0.933392	1.880916	-1.887091
O	-1.001715	0.877888	2.246003
O	4.089907	1.369716	-1.416064
O	5.574319	-0.750996	2.434759
N	-3.404266	0.046921	0.372000
N	-2.974431	-1.844410	-0.740977
N	0.045847	1.460937	0.325218
N	1.233503	0.587739	2.120396
N	2.645415	0.996477	0.317018
N	3.401290	-0.069996	2.280577
C	-2.265188	0.261362	-0.375977
C	-2.052922	-0.935238	-1.031490
C	-3.800601	-1.249593	0.112874
C	-0.673376	-3.135751	-2.080833
C	-4.090304	0.843448	1.244208
C	-4.946769	-1.767016	0.735068
C	0.469716	-3.628831	-2.952226
C	-5.197420	0.346435	1.851042
C	-5.639812	-0.970484	1.596757
C	0.024455	0.976282	1.604415
C	2.480380	0.508252	1.533651
C	3.864473	0.897819	-0.205293
C	4.610416	-0.167223	1.746192
C	4.918761	0.315366	0.480154
C	3.018279	1.969170	-2.142023
C	5.273905	-1.284179	3.721890
H	-0.526495	-3.404834	-1.033881
H	-1.634906	-3.526063	-2.412548
H	-3.725442	1.841774	1.410114
H	-5.243339	-2.781589	0.509554
H	0.324453	-3.373668	-4.001415
H	0.508777	-4.715281	-2.878493
H	1.432841	-3.240884	-2.623450
H	-5.736973	0.983612	2.536428
H	-6.527493	-1.342363	2.089446
H	1.182059	0.211941	3.059048
H	5.908781	0.235195	0.054922
H	3.456307	2.316629	-3.074379
H	2.594864	2.821681	-1.609758
H	2.232573	1.247516	-2.366270
H	4.511474	-2.062051	3.668369
H	4.947379	-0.508935	4.415825
H	6.202383	-1.719029	4.083466
H	0.934171	1.436678	-0.195750

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	C19	1.790213
S1	C17	1.776834
S1	O4	1.460394
S1	O3	1.457279
S2	C16	1.742671
S2	N12	1.657117
S2	O6	1.446514
S2	O5	1.445483
O7	C25	1.214225
O8	C30	1.426446
O8	C27	1.318891
O9	C31	1.425215
O9	C28	1.320615
N10	C18	1.380281
N10	C16	1.379476
N10	C20	1.365961
N11	C18	1.328693
N11	C17	1.326714
N12	C25	1.368098
N12	H49	1.030105
N13	C26	1.380322
N13	C25	1.370766
N13	H41	1.012392
N14	C27	1.329904
N14	C26	1.321286
N15	C28	1.325521
N15	C26	1.319221
C16	C17	1.380799
C18	C21	1.403051
C19	C22	1.519577
C19	H32	1.090912
C19	H33	1.089458
C20	C23	1.356825
C20	H34	1.075781
C21	C24	1.362821
C21	H35	1.080819
C22	H37	1.089649
C22	H36	1.089499
C22	H38	1.089131
C23	C24	1.412320
C23	H39	1.080216
C24	H40	1.081210
C27	C29	1.385862
C28	C29	1.389540
C29	H42	1.080458
C30	H44	1.090578
C30	H45	1.090140
C30	H43	1.087145
C31	H46	1.090528
C31	H47	1.090490
C31	H48	1.087154

Solvation input


CPCM Dielectric	-0.04865321Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2272.21793885	Eh
Nuclear Repulsion	3811.70141173	Eh
Electronic Energy	-6083.91935058	Eh
One Electron Energy	-10702.38069299	Eh
Two Electron Energy	4618.46134240	Eh
Potential Energy	-4536.76480166	Eh
Kinetic Energy	2264.54686281	Eh
Virial Ratio	2.00338747
Dispersion correction	-0.029165945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.74767	-10.76424	-0.01658
y	-14.55166	12.06157	-2.49010
z	1.80089	1.01922	2.82011
μ [Debye]			9.56267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21793885	Eh
Final Single Point Energy	-2272.2471048
CPCM Dielectric	-0.04865321	Eh
Nuclear Repulsion	3811.70141173	Eh
Dispersion correction	-0.029165945	Eh

Report data

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