ethametsulfuron_CONF476_gas

Title:	ethametsulfuron_CONF476_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428465
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF476_gas
S	1.396546	-2.209565	0.087482
O	1.652653	-3.286473	-0.834320
O	0.939944	-2.472989	1.435897
O	2.447538	-0.099239	3.461374
O	0.929808	0.457911	1.916946
O	-4.444180	2.806038	-1.833753
O	1.258466	-0.788703	-2.542586
N	0.235743	-1.196307	-0.546545
N	-0.695030	0.251339	-2.108656
N	-2.008084	0.154767	-0.198262
N	-2.564337	1.539540	-2.019867
N	-3.949120	1.505234	-0.107088
N	-3.373704	0.148013	1.633672
C	2.866409	-1.206986	0.175795
C	3.075112	-0.318584	1.230485
C	3.846644	-1.424741	-0.778153
C	4.297233	0.335123	1.316833
C	5.050136	-0.742232	-0.692455
C	5.276226	0.131981	0.356226
C	2.011718	0.035745	2.218513
C	0.345956	-0.611014	-1.776963
C	-1.795232	0.653739	-1.400929
C	-3.106133	0.616870	0.414588
C	-3.621347	1.921942	-1.313505
C	-4.169112	3.329101	-3.133021
C	1.531944	0.232436	4.498065
C	-5.247434	4.337174	-3.451189
C	-2.543621	-0.801914	2.333597
H	3.670649	-2.125475	-1.580864
H	-0.527357	-0.888299	0.068804
H	4.483511	1.017949	2.134628
H	5.811519	-0.905445	-1.442668
H	6.218522	0.657508	0.433580
H	-3.180460	3.793367	-3.148675
H	-4.158020	2.520168	-3.867228
H	-4.203837	0.510555	2.067844
H	2.071043	0.087935	5.429807
H	1.196339	1.266902	4.425741
H	0.662116	-0.423970	4.476526
H	-6.235683	3.878623	-3.453691
H	-5.251626	5.157026	-2.733689
H	-5.070545	4.758241	-4.440647
H	-2.470720	-1.749794	1.799288
H	-2.992321	-0.996630	3.304308
H	-1.534601	-0.419984	2.488790
H	-0.595764	0.679980	-3.016694

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	C14	1.781421
S1	N8	1.666177
S1	O3	1.447792
S1	O2	1.440500
O4	C26	1.422339
O4	C20	1.323957
O5	C20	1.199873
O6	C25	1.427359
O6	C24	1.315043
O7	C21	1.204337
N8	C21	1.366983
N8	H30	1.027543
N9	C21	1.391878
N9	C22	1.368666
N9	H46	1.009019
N10	C23	1.339715
N10	C22	1.319351
N11	C24	1.327572
N11	C22	1.326367
N12	C23	1.331151
N12	C24	1.317772
N13	C28	1.442669
N13	C23	1.333262
N13	H36	1.004521
C14	C15	1.394699
C14	C16	1.385025
C15	C20	1.494174
C15	C17	1.388657
C16	C18	1.386202
C16	H29	1.079976
C17	C19	1.386528
C17	H31	1.081545
C18	C19	1.383870
C18	H32	1.081278
C19	H33	1.081704
C25	C27	1.510040
C25	H35	1.092500
C25	H34	1.092346
C26	H38	1.089946
C26	H39	1.089924
C26	H37	1.086118
C27	H42	1.089777
C27	H41	1.089487
C27	H40	1.089455
C28	H43	1.090540
C28	H45	1.089989
C28	H44	1.086980

Total SCF energy

	Value	Units
Total Energy	-1760.70092048	Eh
Nuclear Repulsion	2980.06891719	Eh
Electronic Energy	-4740.76983767	Eh
One Electron Energy	-8337.31373799	Eh
Two Electron Energy	3596.54390031	Eh
Potential Energy	-3515.13119427	Eh
Kinetic Energy	1754.43027379	Eh
Virial Ratio	2.00357418
Dispersion correction	-0.024443528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.34210	11.39399	0.05188
y	15.65829	-13.89827	1.76002
z	3.40607	-2.39676	1.00932
μ [Debye]			5.15872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70092048	Eh
Final Single Point Energy	-1760.72536401
Nuclear Repulsion	2980.06891719	Eh
Dispersion correction	-0.024443528	Eh

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