mesosulfuron_CONF256_octanol

Title:	mesosulfuron_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428898
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_CONF256_octanol
S	-0.550897	1.932567	1.349253
S	4.981105	-0.254665	-0.667570
O	-1.758330	2.640899	0.969868
O	0.120058	2.258935	2.586844
O	-1.692121	2.982311	-2.373475
O	5.896116	-1.153193	0.017616
O	5.258976	0.169511	-2.032307
O	-1.828444	0.919980	-1.517716
O	1.050572	-0.499134	1.860413
O	-3.318470	-5.437786	0.278075
O	-5.020145	-1.120624	0.333415
N	4.901524	1.111342	0.238410
N	-1.003725	0.334582	1.365320
N	-0.604712	-1.950627	1.369940
N	-1.959935	-3.690195	0.829800
N	-2.822699	-1.495069	0.838389
C	0.624607	2.061965	0.024818
C	2.916590	2.323474	-0.649385
C	4.381006	2.358662	-0.297746
C	1.964029	2.161793	0.352178
C	0.194507	2.148006	-1.300713
C	2.494454	2.414008	-1.966818
C	1.146069	2.343069	-2.289364
C	-1.226248	1.943119	-1.715332
C	3.382206	-1.033485	-0.646858
C	-0.109025	-0.682954	1.558731
C	-1.858095	-2.384831	0.994920
C	-3.022898	2.890031	-2.890646
C	-3.152531	-4.142360	0.470780
C	-4.016918	-1.963378	0.488317
C	-4.252050	-3.312809	0.283188
C	-2.199708	-6.305327	0.438324
C	-4.797373	0.271655	0.542731
H	4.565702	3.112897	0.466961
H	4.970233	2.648372	-1.166227
H	2.275146	2.116109	1.387261
H	3.220411	2.543359	-2.759294
H	0.843521	2.415860	-3.325605
H	4.777390	0.951516	1.230779
H	-1.947507	0.086403	1.036188
H	2.641314	-0.395769	-1.122217
H	3.092224	-1.245172	0.379437
H	3.464308	-1.966949	-1.203275
H	-3.196795	3.817338	-3.428188
H	-3.751247	2.799452	-2.084925
H	-3.128113	2.048497	-3.574580
H	-5.221492	-3.692912	-0.004234
H	-2.569568	-7.303608	0.219274
H	-1.811717	-6.282321	1.456770
H	-1.396515	-6.060782	-0.257129
H	-4.431445	0.478506	1.548881
H	-4.106496	0.679785	-0.195042
H	-5.767321	0.745922	0.417946
H	0.075437	-2.687287	1.504067

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	1.775579
S1	N13	1.660984
S1	O3	1.450366
S1	O4	1.445105
S2	C25	1.778614
S2	N12	1.641069
S2	O7	1.455900
S2	O6	1.453987
O5	C28	1.430716
O5	C24	1.315336
O8	C24	1.203539
O9	C26	1.212216
O10	C32	1.424758
O10	C29	1.320151
O11	C33	1.425441
O11	C30	1.319353
N12	C19	1.454032
N12	H39	1.012793
N13	C26	1.368677
N13	H40	1.029876
N14	C27	1.378456
N14	C26	1.374170
N14	H54	1.011563
N15	C29	1.325003
N15	C27	1.319701
N16	C30	1.329670
N16	C27	1.321605
C17	C21	1.396217
C17	C20	1.382455
C18	C19	1.506454
C18	C20	1.391633
C18	C22	1.386371
C19	H34	1.089844
C19	H35	1.088751
C20	H36	1.081794
C21	C24	1.494133
C21	C23	1.385984
C22	C23	1.388240
C22	H37	1.082480
C23	H38	1.081956
C25	H43	1.089815
C25	H42	1.087282
C25	H41	1.087000
C28	H45	1.089901
C28	H46	1.089502
C28	H44	1.085859
C29	C31	1.390067
C30	C31	1.385038
C31	H47	1.080235
C32	H50	1.090218
C32	H49	1.090091
C32	H48	1.086897
C33	H51	1.090426
C33	H52	1.090041
C33	H53	1.086876

Solvation input


CPCM Dielectric	-0.05637422Eh
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	-2407.87511550	Eh
Nuclear Repulsion	4155.75962917	Eh
Electronic Energy	-6563.63474468	Eh
One Electron Energy	-11573.98907884	Eh
Two Electron Energy	5010.35433417	Eh
Potential Energy	-4807.49692321	Eh
Kinetic Energy	2399.62180770	Eh
Virial Ratio	2.00343942
Dispersion correction	-0.034677908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.20192	4.56251	-2.63941
y	-4.70784	4.40509	-0.30275
z	-8.87909	7.38763	-1.49146
μ [Debye]			7.74418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.8751155	Eh
Final Single Point Energy	-2407.90979341
CPCM Dielectric	-0.05637422	Eh
Nuclear Repulsion	4155.75962917	Eh
Dispersion correction	-0.034677908	Eh

Report data

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