mesosulfuron_CONF296_octanol

Title:	mesosulfuron_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428885
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_CONF296_octanol
S	-0.289422	1.516713	1.144189
S	5.669181	0.560129	0.594391
O	-1.468589	2.361089	1.091511
O	0.615769	1.608796	2.267757
O	-1.951796	3.199956	-2.049366
O	6.534363	1.088397	1.636531
O	6.235760	-0.214094	-0.500134
O	-2.159313	1.024444	-1.569312
O	1.112047	-1.088150	0.995957
O	-4.020863	-5.406507	-0.023615
O	-5.165589	-0.966612	0.690894
N	4.884126	1.842459	-0.046324
N	-0.894727	-0.025520	1.039665
N	-0.760040	-2.321629	0.741343
N	-2.386081	-3.862457	0.363977
N	-2.971889	-1.605283	0.716519
C	0.641470	1.750571	-0.347614
C	2.796724	1.943078	-1.391641
C	4.304784	1.885706	-1.363892
C	2.024439	1.721392	-0.261918
C	-0.006545	2.035078	-1.545495
C	2.153982	2.225400	-2.591757
C	0.773205	2.283791	-2.667499
C	-1.492667	2.018027	-1.699144
C	4.437340	-0.454627	1.368512
C	-0.097318	-1.132528	0.935028
C	-2.103588	-2.595450	0.603128
C	-3.360131	3.319483	-2.270590
C	-3.670117	-4.158019	0.223453
C	-4.256984	-1.916726	0.578607
C	-4.681778	-3.209710	0.322885
C	-3.003787	-6.397494	-0.139847
C	-4.742397	0.368452	0.956514
H	4.705536	2.749754	-1.897961
H	4.637898	1.012804	-1.927222
H	2.498142	1.537928	0.690883
H	2.737419	2.412751	-3.485042
H	0.301804	2.514242	-3.613653
H	4.849552	2.672537	0.530192
H	-1.907610	-0.150822	0.900351
H	3.938427	0.106421	2.154994
H	4.936203	-1.320385	1.803407
H	3.717674	-0.790202	0.626237
H	-3.530182	4.356308	-2.544871
H	-3.921417	3.091421	-1.365231
H	-3.693508	2.671279	-3.079862
H	-5.725786	-3.462727	0.209084
H	-2.437415	-6.506158	0.785248
H	-2.316918	-6.177948	-0.957380
H	-3.524464	-7.327865	-0.351271
H	-4.207865	0.442905	1.904156
H	-4.123915	0.759274	0.148760
H	-5.653337	0.957911	1.020138
H	-0.151350	-3.124695	0.653404

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	1.773901
S1	N13	1.660061
S1	O3	1.451269
S1	O4	1.445771
S2	C25	1.773817
S2	N12	1.634380
S2	O7	1.455479
S2	O6	1.453844
O5	C28	1.430606
O5	C24	1.315451
O8	C24	1.203528
O9	C26	1.211712
O10	C32	1.424784
O10	C29	1.320147
O11	C33	1.425497
O11	C30	1.319427
N12	C19	1.439963
N12	H39	1.011235
N13	C26	1.368312
N13	H40	1.030068
N14	C27	1.378116
N14	C26	1.375018
N14	H54	1.011510
N15	C29	1.325086
N15	C27	1.319963
N16	C30	1.329468
N16	C27	1.321830
C17	C21	1.391325
C17	C20	1.385929
C18	C19	1.509406
C18	C22	1.390360
C18	C20	1.386305
C19	H34	1.091976
C19	H35	1.090992
C20	H36	1.079761
C21	C24	1.494141
C21	C23	1.388798
C22	C23	1.384085
C22	H37	1.083262
C23	H38	1.081912
C25	H42	1.089741
C25	H41	1.087310
C25	H43	1.086969
C28	H45	1.089371
C28	H46	1.089142
C28	H44	1.085888
C29	C31	1.390192
C30	C31	1.384793
C31	H47	1.080241
C32	H48	1.090131
C32	H49	1.090115
C32	H50	1.086920
C33	H51	1.090547
C33	H52	1.089830
C33	H53	1.086886

Solvation input


CPCM Dielectric	-0.05581170Eh
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	-2407.87534142	Eh
Nuclear Repulsion	4090.40144054	Eh
Electronic Energy	-6498.27678196	Eh
One Electron Energy	-11443.90484232	Eh
Two Electron Energy	4945.62806036	Eh
Potential Energy	-4807.49437578	Eh
Kinetic Energy	2399.61903436	Eh
Virial Ratio	2.00344067
Dispersion correction	-0.032987956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.72667	5.51981	-3.20686
y	-3.47354	3.24525	-0.22829
z	-7.95431	5.32856	-2.62575
μ [Debye]			10.55095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87534142	Eh
Final Single Point Energy	-2407.90832938
CPCM Dielectric	-0.0558117	Eh
Nuclear Repulsion	4090.40144054	Eh
Dispersion correction	-0.032987956	Eh

Report data

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