ethametsulfuron_CONF423_gas

Title:	ethametsulfuron_CONF423_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428503
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_CONF423_gas
S	1.474553	-2.109439	0.087512
O	1.750789	-3.186138	-0.828206
O	1.083485	-2.373250	1.456451
O	2.547757	-0.042742	3.413898
O	0.959816	0.553443	1.955315
O	-4.835025	2.331122	-1.816611
O	1.140065	-0.783924	-2.573580
N	0.239244	-1.166790	-0.514762
N	-0.863061	0.133358	-2.096401
N	-2.082286	0.045837	-0.123659
N	-2.837323	1.250470	-2.001274
N	-4.138475	1.215254	-0.033052
N	-3.368820	0.045058	1.765728
C	2.888957	-1.029073	0.105629
C	3.094319	-0.133187	1.153691
C	3.831501	-1.183528	-0.897565
C	4.275530	0.595541	1.184321
C	4.992497	-0.427008	-0.867173
C	5.215538	0.456806	0.174419
C	2.061352	0.144258	2.197894
C	0.251600	-0.634665	-1.774340
C	-1.966452	0.480065	-1.364432
C	-3.194357	0.447219	0.506945
C	-3.901173	1.578544	-1.276784
C	-4.670580	2.815368	-3.149573
C	1.660356	0.192288	4.500451
C	-3.775660	4.034422	-3.210945
C	-2.422516	-0.763611	2.495085
H	3.659571	-1.891682	-1.694586
H	-0.513385	-0.883618	0.124481
H	4.459587	1.285089	1.997207
H	5.724596	-0.539880	-1.654818
H	6.126088	1.039727	0.208127
H	-4.295448	2.023758	-3.799545
H	-5.681289	3.066894	-3.469222
H	-4.209422	0.365741	2.212585
H	0.807868	-0.486107	4.462028
H	2.235489	-0.000149	5.401457
H	1.296288	1.219826	4.510242
H	-4.135828	4.822432	-2.550031
H	-2.749559	3.792227	-2.939985
H	-3.768704	4.429393	-4.227432
H	-2.264784	-1.732305	2.019824
H	-2.821042	-0.938847	3.491123
H	-1.455670	-0.269453	2.589652
H	-0.838866	0.512473	-3.031140

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	1.779904
S1	N8	1.666526
S1	O3	1.447938
S1	O2	1.440183
O4	C26	1.422433
O4	C20	1.322961
O5	C20	1.199858
O6	C25	1.427699
O6	C24	1.315244
O7	C21	1.204339
N8	C21	1.367423
N8	H30	1.027263
N9	C21	1.391421
N9	C22	1.368743
N9	H46	1.008985
N10	C23	1.339952
N10	C22	1.319655
N11	C24	1.328268
N11	C22	1.325710
N12	C23	1.331478
N12	C24	1.317255
N13	C28	1.442705
N13	C23	1.332931
N13	H36	1.004555
C14	C15	1.393994
C14	C16	1.385151
C15	C20	1.494776
C15	C17	1.388251
C16	C18	1.386058
C16	H29	1.079947
C17	C19	1.386638
C17	H31	1.081729
C18	C19	1.384120
C18	H32	1.081246
C19	H33	1.081681
C25	C27	1.513519
C25	H34	1.090795
C25	H35	1.089483
C26	H39	1.090172
C26	H37	1.090152
C26	H38	1.086104
C27	H42	1.090549
C27	H40	1.089719
C27	H41	1.088559
C28	H43	1.090468
C28	H45	1.089920
C28	H44	1.087025

Total SCF energy

	Value	Units
Total Energy	-1760.70024686	Eh
Nuclear Repulsion	2992.52788426	Eh
Electronic Energy	-4753.22813112	Eh
One Electron Energy	-8362.16547652	Eh
Two Electron Energy	3608.93734540	Eh
Potential Energy	-3515.13386456	Eh
Kinetic Energy	1754.43361771	Eh
Virial Ratio	2.00357188
Dispersion correction	-0.024922295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91748	7.99086	0.07338
y	15.16233	-13.42443	1.73790
z	3.94785	-2.97553	0.97232
μ [Debye]			5.06520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70024686	Eh
Final Single Point Energy	-1760.72516915
Nuclear Repulsion	2992.52788426	Eh
Dispersion correction	-0.024922295	Eh

Report data

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