mesosulfuron_CONF310_octanol

Title:	mesosulfuron_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428880
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_CONF310_octanol
S	0.289633	-0.126098	-1.324262
S	5.636999	2.013676	-1.005264
O	1.388265	-0.865365	-1.906867
O	-0.660809	0.554797	-2.183364
O	-1.562013	3.430638	-0.583728
O	7.083035	1.940520	-1.151189
O	4.984794	3.311032	-0.903340
O	-2.035302	1.451171	0.342014
O	1.027485	-1.962637	0.882328
O	-4.971625	-4.668211	2.545129
O	-4.990478	-1.538279	-0.879920
N	5.186022	1.133312	0.318346
N	-0.648327	-1.153662	-0.419914
N	-1.073257	-2.698826	1.254688
N	-3.017208	-3.682501	1.899833
N	-3.032876	-2.088035	0.162153
C	0.968623	1.056734	-0.188000
C	2.925926	1.897729	0.923591
C	4.359152	1.734518	1.349318
C	2.299985	0.918832	0.160899
C	0.223955	2.166434	0.212910
C	2.199385	3.015975	1.301017
C	0.863643	3.149745	0.953146
C	-1.245485	2.286057	-0.016429
C	4.922902	1.133947	-2.368273
C	-0.146508	-1.935126	0.583344
C	-2.435729	-2.819268	1.087678
C	-2.952803	3.700616	-0.780321
C	-4.327888	-3.820413	1.764224
C	-4.347466	-2.238851	0.034845
C	-5.072525	-3.111494	0.828593
C	-4.232008	-5.427492	3.496733
C	-4.256436	-0.637374	-1.705467
H	4.398723	1.044940	2.193569
H	4.752833	2.686755	1.710947
H	2.863768	0.056426	-0.166494
H	2.676797	3.802221	1.871946
H	0.318587	4.028232	1.271212
H	5.907122	0.503533	0.644194
H	-1.670272	-1.127538	-0.543788
H	5.302290	0.115349	-2.381992
H	5.208349	1.644105	-3.287476
H	3.839824	1.126270	-2.278353
H	-3.484136	3.754826	0.169488
H	-3.417178	2.946248	-1.415041
H	-3.000708	4.665514	-1.276566
H	-6.140681	-3.234473	0.725478
H	-3.494707	-6.070005	3.015028
H	-4.963895	-6.046227	4.009531
H	-3.730566	-4.788712	4.223913
H	-4.989130	-0.183265	-2.367571
H	-3.776763	0.144891	-1.117435
H	-3.512788	-1.158165	-2.310211
H	-0.681857	-3.275098	1.988038

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	1.775165
S1	N13	1.659368
S1	O4	1.450867
S1	O3	1.446699
S2	C25	1.772470
S2	N12	1.652381
S2	O7	1.455642
S2	O6	1.455220
O5	C28	1.430326
O5	C24	1.316087
O8	C24	1.203880
O9	C26	1.211779
O10	C32	1.424462
O10	C29	1.320216
O11	C33	1.425474
O11	C30	1.319493
N12	C19	1.451918
N12	H39	1.011328
N13	C26	1.367127
N13	H40	1.029757
N14	C27	1.377944
N14	C26	1.375792
N14	H54	1.011477
N15	C29	1.324874
N15	C27	1.320184
N16	C30	1.329323
N16	C27	1.322075
C17	C21	1.395240
C17	C20	1.383211
C18	C19	1.504001
C18	C20	1.389871
C18	C22	1.385924
C19	H35	1.092024
C19	H34	1.090799
C20	H36	1.081102
C21	C24	1.492032
C21	C23	1.387102
C22	C23	1.386764
C22	H37	1.082619
C23	H38	1.081661
C25	H42	1.089346
C25	H41	1.087044
C25	H43	1.086831
C28	H45	1.089764
C28	H44	1.089675
C28	H46	1.086086
C29	C31	1.390128
C30	C31	1.384649
C31	H47	1.080145
C32	H48	1.090172
C32	H50	1.090080
C32	H49	1.086947
C33	H53	1.090849
C33	H52	1.089865
C33	H51	1.086939

Solvation input


CPCM Dielectric	-0.05685054Eh
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	-2407.87378963	Eh
Nuclear Repulsion	4073.98400754	Eh
Electronic Energy	-6481.85779717	Eh
One Electron Energy	-11412.15717200	Eh
Two Electron Energy	4930.29937483	Eh
Potential Energy	-4807.50830490	Eh
Kinetic Energy	2399.63451527	Eh
Virial Ratio	2.00343355
Dispersion correction	-0.032649875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37654	5.89080	-2.48573
y	1.24501	-1.81026	-0.56525
z	4.20579	-1.83975	2.36603
μ [Debye]			8.84038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87378963	Eh
Final Single Point Energy	-2407.90643951
CPCM Dielectric	-0.05685054	Eh
Nuclear Repulsion	4073.98400754	Eh
Dispersion correction	-0.032649875	Eh

Report data

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