mesosulfuron_CONF257_octanol

Title:	mesosulfuron_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428897
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_CONF257_octanol
S	-0.546814	1.955836	1.353958
S	4.976260	-0.292004	-0.612434
O	-1.755766	2.661584	0.974709
O	0.137574	2.300873	2.579080
O	-1.713102	2.937557	-2.384974
O	5.861971	-1.171793	0.132485
O	5.295529	0.078618	-1.983308
O	-1.856303	0.897125	-1.479812
O	1.053358	-0.470964	1.887218
O	-3.278961	-5.399690	0.182145
O	-5.013100	-1.098417	0.353055
N	4.886683	1.106032	0.242153
N	-1.003987	0.359654	1.401447
N	-0.599260	-1.925190	1.395658
N	-1.937927	-3.659741	0.798216
N	-2.817611	-1.472468	0.865739
C	0.616966	2.058056	0.015807
C	2.904699	2.294709	-0.682428
C	4.371840	2.333409	-0.341709
C	1.959409	2.159785	0.329881
C	0.176728	2.116396	-1.308031
C	2.472768	2.356804	-1.998176
C	1.121418	2.284273	-2.308217
C	-1.248421	1.910670	-1.706627
C	3.370579	-1.056147	-0.608650
C	-0.106947	-0.657019	1.589136
C	-1.847102	-2.358940	1.001422
C	-3.050122	2.844075	-2.885237
C	-3.124386	-4.109564	0.415871
C	-4.005210	-1.938304	0.491284
C	-4.228318	-3.282647	0.243298
C	-2.155075	-6.263525	0.324646
C	-4.802547	0.288331	0.607326
H	4.566105	3.117966	0.389600
H	4.958050	2.583187	-1.224610
H	2.278329	2.135841	1.363274
H	3.193146	2.463845	-2.799213
H	0.810946	2.333816	-3.343514
H	4.753202	0.981228	1.238453
H	-1.948610	0.108951	1.076343
H	3.459387	-2.008954	-1.130416
H	2.647324	-0.429861	-1.124909
H	3.052118	-1.230623	0.416130
H	-3.226686	3.765030	-3.432487
H	-3.769775	2.766505	-2.070327
H	-3.166666	1.994320	-3.557206
H	-5.192186	-3.660819	-0.064674
H	-2.514493	-7.256540	0.067569
H	-1.778022	-6.272433	1.347346
H	-1.346697	-5.989161	-0.353378
H	-4.106812	0.723449	-0.109761
H	-5.774157	0.759559	0.485779
H	-4.449166	0.466816	1.623137
H	0.085141	-2.660015	1.517848

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	1.776367
S1	N13	1.661042
S1	O3	1.450336
S1	O4	1.445116
S2	C25	1.778241
S2	N12	1.640990
S2	O7	1.455537
S2	O6	1.453760
O5	C28	1.430603
O5	C24	1.315515
O8	C24	1.203428
O9	C26	1.212344
O10	C32	1.424653
O10	C29	1.320207
O11	C33	1.425502
O11	C30	1.319227
N12	C19	1.453414
N12	H39	1.012920
N13	C26	1.368770
N13	H40	1.029979
N14	C27	1.378648
N14	C26	1.374068
N14	H54	1.011584
N15	C29	1.325222
N15	C27	1.319706
N16	C30	1.329515
N16	C27	1.321412
C17	C21	1.396338
C17	C20	1.382441
C18	C19	1.506682
C18	C20	1.391599
C18	C22	1.386223
C19	H34	1.089991
C19	H35	1.088828
C20	H36	1.081751
C21	C24	1.494072
C21	C23	1.385999
C22	C23	1.388356
C22	H37	1.082618
C23	H38	1.081983
C25	H41	1.089939
C25	H43	1.087214
C25	H42	1.087132
C28	H45	1.089952
C28	H46	1.089591
C28	H44	1.085733
C29	C31	1.390050
C30	C31	1.385111
C31	H47	1.080233
C32	H50	1.090168
C32	H49	1.090029
C32	H48	1.086899
C33	H53	1.090233
C33	H51	1.089765
C33	H52	1.086672

Solvation input


CPCM Dielectric	-0.05638693Eh
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	-2407.87501429	Eh
Nuclear Repulsion	4160.76797611	Eh
Electronic Energy	-6568.64299040	Eh
One Electron Energy	-11583.96998318	Eh
Two Electron Energy	5015.32699278	Eh
Potential Energy	-4807.49954096	Eh
Kinetic Energy	2399.62452667	Eh
Virial Ratio	2.00343824
Dispersion correction	-0.034759538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26476	4.58375	-2.68101
y	-4.78043	4.49032	-0.29011
z	-9.16207	7.54635	-1.61571
μ [Debye]			7.99051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87501429	Eh
Final Single Point Energy	-2407.90977383
CPCM Dielectric	-0.05638693	Eh
Nuclear Repulsion	4160.76797611	Eh
Dispersion correction	-0.034759538	Eh

Report data

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