ethametsulfuron_CONF468_gas

Title:	ethametsulfuron_CONF468_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428468
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_CONF468_gas
S	1.833129	-0.116548	-1.413321
O	1.845403	1.331611	-1.364966
O	2.080633	-0.819007	-2.647275
O	1.310656	1.069835	1.472620
O	3.222400	2.172972	1.830325
O	-2.953128	2.452666	-0.539647
O	0.564584	-2.773433	-0.707879
N	0.314863	-0.512362	-0.847081
N	-1.437159	-1.873971	-0.172197
N	-3.582745	-1.362149	0.372390
N	-2.118106	0.342248	-0.329643
N	-4.346700	0.881568	0.184193
N	-5.719014	-0.771636	0.932192
C	2.971315	-0.749582	-0.198451
C	3.304415	-0.031414	0.950774
C	3.635443	-1.923079	-0.521579
C	4.339059	-0.502900	1.749165
C	4.637071	-2.398255	0.309123
C	4.995278	-1.682795	1.438421
C	2.628945	1.211590	1.432757
C	-0.112649	-1.784273	-0.601369
C	-2.410252	-0.921160	-0.038736
C	-4.514631	-0.410798	0.485918
C	-3.139471	1.191439	-0.223826
C	-1.710482	2.876673	-1.110540
C	0.566915	2.187705	1.939273
C	-1.570786	2.505063	-2.570440
C	-6.083804	-2.124473	1.265390
H	3.376743	-2.459357	-1.422186
H	-0.350342	0.253508	-0.696476
H	4.625829	0.061335	2.626113
H	5.145048	-3.319559	0.059577
H	5.791083	-2.037859	2.079196
H	-1.724063	3.959346	-0.993546
H	-0.867035	2.496019	-0.532905
H	-6.406367	-0.039890	0.973271
H	0.827428	2.440929	2.967107
H	0.728867	3.063537	1.310497
H	-0.477436	1.890393	1.892884
H	-0.629704	2.904110	-2.948331
H	-1.549448	1.427008	-2.721253
H	-2.381697	2.923469	-3.165432
H	-7.074688	-2.113899	1.711595
H	-5.388774	-2.556174	1.983574
H	-6.107546	-2.771407	0.387488
H	-1.734483	-2.813850	0.044363

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	1.781041
S1	N8	1.668061
S1	O2	1.449018
S1	O3	1.441301
O4	C26	1.421460
O4	C20	1.326488
O5	C20	1.197708
O6	C25	1.431737
O6	C24	1.313454
O7	C21	1.203506
N8	C21	1.364148
N8	H30	1.025542
N9	C21	1.395192
N9	C22	1.368419
N9	H46	1.009293
N10	C23	1.336551
N10	C22	1.318422
N11	C24	1.332482
N11	C22	1.328976
N12	C23	1.337703
N12	C24	1.311450
N13	C28	1.440229
N13	C23	1.334130
N13	H36	1.004785
C14	C15	1.395507
C14	C16	1.386569
C15	C20	1.494532
C15	C17	1.389322
C16	C18	1.385322
C16	H29	1.079635
C17	C19	1.385402
C17	H31	1.081497
C18	C19	1.384019
C18	H32	1.081256
C19	H33	1.081651
C25	C27	1.512917
C25	H35	1.090854
C25	H34	1.089061
C26	H38	1.090261
C26	H37	1.090152
C26	H39	1.086837
C27	H40	1.089805
C27	H42	1.089337
C27	H41	1.088762
C28	H45	1.090779
C28	H44	1.088678
C28	H43	1.086767

Total SCF energy

	Value	Units
Total Energy	-1760.69650125	Eh
Nuclear Repulsion	3044.61706784	Eh
Electronic Energy	-4805.31356908	Eh
One Electron Energy	-8465.52495978	Eh
Two Electron Energy	3660.21139070	Eh
Potential Energy	-3515.13482680	Eh
Kinetic Energy	1754.43832556	Eh
Virial Ratio	2.00356705
Dispersion correction	-0.027089979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.19065	11.35565	-1.83500
y	4.06290	-4.78410	-0.72120
z	4.14935	-2.69929	1.45007
μ [Debye]			6.22094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.69650125	Eh
Final Single Point Energy	-1760.72359123
Nuclear Repulsion	3044.61706784	Eh
Dispersion correction	-0.027089979	Eh

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