sulfosulfuron_CONF267_octanol

Title:	sulfosulfuron_CONF267_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425729
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_CONF267_octanol
S	-0.897151	-1.254364	2.223643
S	-1.367844	1.756431	0.383388
O	0.384289	-0.758060	1.730209
O	-1.390107	-0.782180	3.510899
O	-1.010242	1.947681	1.771940
O	-2.084579	2.787481	-0.333008
O	-0.883050	0.745289	-2.306922
O	4.007328	1.496477	1.551067
O	5.710339	-0.847437	-2.074199
N	-3.353123	0.031734	-0.564593
N	-3.031323	-1.801280	0.674859
N	0.072418	1.438897	-0.374510
N	1.339298	0.445932	-2.053310
N	2.659476	0.983072	-0.219225
N	3.520821	-0.198281	-2.069202
C	-2.274511	0.276651	0.259722
C	-2.123863	-0.885357	0.989242
C	-3.780528	-1.247234	-0.272940
C	-0.848437	-3.042077	2.229486
C	-3.959282	0.787236	-1.527908
C	-4.874966	-1.790619	-0.962846
C	0.208361	-3.508929	3.216107
C	-5.015804	0.265128	-2.199705
C	-5.486112	-1.036650	-1.919735
C	0.110853	0.877996	-1.622620
C	2.558315	0.415397	-1.407334
C	3.852910	0.942104	0.364868
C	4.704928	-0.237450	-1.473865
C	4.946765	0.336072	-0.230957
C	2.882842	2.104289	2.184890
C	5.481453	-1.498416	-3.320167
H	-1.840546	-3.402442	2.497751
H	-0.621856	-3.363687	1.212726
H	-3.573512	1.773750	-1.714834
H	-5.196126	-2.792619	-0.716482
H	-0.012986	-3.190955	4.233751
H	1.204174	-3.161219	2.946182
H	0.224130	-4.597787	3.206596
H	-5.489531	0.869724	-2.959138
H	-6.330363	-1.430757	-2.468117
H	1.329387	0.014730	-2.969251
H	5.916508	0.301058	0.244151
H	2.471992	2.918297	1.586781
H	3.258521	2.508289	3.121463
H	2.101840	1.375242	2.401607
H	5.182769	-0.794125	-4.097019
H	4.726975	-2.280692	-3.234156
H	6.432380	-1.948700	-3.593752
H	0.938195	1.447289	0.184365

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	1.788386
S1	C17	1.778970
S1	O3	1.460097
S1	O4	1.457049
S2	C16	1.739853
S2	N12	1.658189
S2	O5	1.446559
S2	O6	1.445682
O7	C25	1.213970
O8	C30	1.426757
O8	C27	1.318424
O9	C31	1.424289
O9	C28	1.320355
N10	C18	1.379672
N10	C16	1.379450
N10	C20	1.366085
N11	C18	1.329134
N11	C17	1.327115
N12	C25	1.368892
N12	H49	1.030525
N13	C26	1.379935
N13	C25	1.371587
N13	H41	1.012414
N14	C27	1.329334
N14	C26	1.320641
N15	C28	1.325922
N15	C26	1.319503
C16	C17	1.380274
C18	C21	1.403222
C19	C22	1.519274
C19	H33	1.090217
C19	H32	1.089086
C20	C23	1.356520
C20	H34	1.075625
C21	C24	1.362940
C21	H35	1.080668
C22	H38	1.089014
C22	H36	1.088899
C22	H37	1.088763
C23	C24	1.412161
C23	H39	1.080135
C24	H40	1.081112
C27	C29	1.385208
C28	C29	1.390048
C29	H42	1.080442
C30	H43	1.090477
C30	H45	1.090156
C30	H44	1.086977
C31	H46	1.090292
C31	H47	1.090225
C31	H48	1.087137

Solvation input


CPCM Dielectric	-0.04854483Eh
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	-2272.21790184	Eh
Nuclear Repulsion	3811.12984159	Eh
Electronic Energy	-6083.34774343	Eh
One Electron Energy	-10701.20881647	Eh
Two Electron Energy	4617.86107304	Eh
Potential Energy	-4536.77720031	Eh
Kinetic Energy	2264.55929847	Eh
Virial Ratio	2.00338194
Dispersion correction	-0.029156774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.65566	-10.47621	0.17945
y	-14.69578	12.08588	-2.60990
z	-0.59235	-2.19509	-2.78744
μ [Debye]			9.71672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21790184	Eh
Final Single Point Energy	-2272.24705861
CPCM Dielectric	-0.04854483	Eh
Nuclear Repulsion	3811.12984159	Eh
Dispersion correction	-0.029156774	Eh

Report data

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