mesosulfuron_CONF333_octanol

Title:	mesosulfuron_CONF333_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428872
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_CONF333_octanol
S	-0.134175	0.204580	-1.593594
S	5.544366	2.925308	-0.527075
O	0.640978	-0.315822	-2.697635
O	-1.125173	1.239213	-1.825114
O	-1.115907	3.272618	0.706332
O	5.833812	3.164162	0.880969
O	4.424120	3.636647	-1.128467
O	-1.728670	1.171414	1.172086
O	0.768523	-2.416734	-0.556293
O	-5.013057	-5.126089	1.740432
O	-5.322411	-0.901754	-0.154321
N	5.407699	1.277792	-0.704647
N	-0.995999	-1.026150	-0.889981
N	-1.273983	-3.091252	0.126565
N	-3.139393	-4.107049	0.929778
N	-3.298390	-1.955077	-0.022435
C	0.985519	0.774501	-0.343002
C	3.241603	0.910908	0.474117
C	4.697469	0.544321	0.341497
C	2.318476	0.417610	-0.441362
C	0.541192	1.642879	0.653319
C	2.803673	1.776639	1.466249
C	1.469156	2.144425	1.552567
C	-0.899867	1.984132	0.853648
C	6.988306	3.257091	-1.495724
C	-0.416760	-2.186419	-0.454021
C	-2.632828	-3.035371	0.349088
C	-2.451278	3.742570	0.913394
C	-4.444385	-4.086814	1.157729
C	-4.608297	-1.950943	0.206395
C	-5.257813	-3.014335	0.810621
C	-4.202512	-6.239437	2.105967
C	-4.666399	0.207602	-0.763551
H	4.799002	-0.510022	0.085620
H	5.218792	0.686224	1.286422
H	2.647961	-0.244658	-1.231079
H	3.505590	2.174180	2.187582
H	1.152924	2.819954	2.336328
H	5.092760	1.036648	-1.640419
H	-1.996802	-0.883330	-0.693999
H	6.816733	2.954152	-2.527159
H	7.839063	2.721421	-1.082426
H	7.170990	4.330598	-1.461714
H	-3.142816	3.285881	0.205455
H	-2.418056	4.814123	0.740580
H	-2.788432	3.548813	1.931213
H	-6.321537	-3.009828	0.998574
H	-4.878293	-6.953505	2.569503
H	-3.430251	-5.959712	2.822664
H	-3.734575	-6.701333	1.236397
H	-3.936876	0.657872	-0.090800
H	-4.184926	-0.071201	-1.701721
H	-5.449200	0.931931	-0.973464
H	-0.826829	-3.941869	0.442469

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	1.772711
S1	N13	1.659068
S1	O4	1.451256
S1	O3	1.445886
S2	C25	1.770120
S2	N12	1.662684
S2	O6	1.457195
S2	O7	1.456924
O5	C28	1.430715
O5	C24	1.314751
O8	C24	1.203673
O9	C26	1.211776
O10	C32	1.424831
O10	C29	1.320236
O11	C33	1.425547
O11	C30	1.319421
N12	C19	1.461788
N12	H39	1.016369
N13	C26	1.368139
N13	H40	1.029764
N14	C27	1.378078
N14	C26	1.375003
N14	H54	1.011579
N15	C29	1.324906
N15	C27	1.319963
N16	C30	1.329751
N16	C27	1.322134
C17	C21	1.394332
C17	C20	1.383409
C18	C19	1.507156
C18	C20	1.390542
C18	C22	1.387659
C19	H34	1.089689
C19	H35	1.088484
C20	H36	1.082041
C21	C24	1.494402
C21	C23	1.386114
C22	C23	1.386958
C22	H37	1.082150
C23	H38	1.081954
C25	H43	1.089471
C25	H41	1.088608
C25	H42	1.086989
C28	H44	1.089939
C28	H46	1.089573
C28	H45	1.085907
C29	C31	1.390094
C30	C31	1.384833
C31	H47	1.080211
C32	H50	1.090167
C32	H49	1.090086
C32	H48	1.086940
C33	H52	1.090738
C33	H51	1.089743
C33	H53	1.086965

Solvation input


CPCM Dielectric	-0.06013326Eh
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	-2407.87337356	Eh
Nuclear Repulsion	4046.00239082	Eh
Electronic Energy	-6453.87576438	Eh
One Electron Energy	-11357.01497149	Eh
Two Electron Energy	4903.13920711	Eh
Potential Energy	-4807.49722839	Eh
Kinetic Energy	2399.62385483	Eh
Virial Ratio	2.00343784
Dispersion correction	-0.032068697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54914	-0.38452	0.16463
y	1.51443	-2.53281	-1.01838
z	5.58385	-4.39282	1.19103
μ [Debye]			4.00505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87337356	Eh
Final Single Point Energy	-2407.90544226
CPCM Dielectric	-0.06013326	Eh
Nuclear Repulsion	4046.00239082	Eh
Dispersion correction	-0.032068697	Eh

Report data

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