ethametsulfuron_CONF447_gas

Title:	ethametsulfuron_CONF447_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428485
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_CONF447_gas
S	1.333121	-2.238441	0.111280
O	1.599940	-3.330805	-0.788988
O	0.879973	-2.479104	1.464962
O	2.373866	-0.025699	3.439537
O	0.845581	0.460929	1.882164
O	-4.527704	2.730150	-1.874682
O	1.181509	-0.869033	-2.546373
N	0.162264	-1.250919	-0.543029
N	-0.772309	0.174349	-2.123368
N	-2.081058	0.104442	-0.208917
N	-2.635200	1.472096	-2.043552
N	-4.017211	1.462872	-0.130139
N	-3.439775	0.129746	1.627868
C	2.794063	-1.220472	0.177520
C	2.998360	-0.310369	1.214597
C	3.773794	-1.448329	-0.774551
C	4.216194	0.353277	1.285912
C	4.972066	-0.754872	-0.705275
C	5.194417	0.139816	0.326663
C	1.933340	0.061825	2.194135
C	0.270009	-0.682325	-1.781759
C	-1.869268	0.589555	-1.417518
C	-3.174875	0.579378	0.401270
C	-3.693319	1.863924	-1.342453
C	-4.260518	3.265177	-3.170934
C	1.461479	0.342865	4.466707
C	-3.255614	4.396406	-3.129671
C	-2.612707	-0.815410	2.337706
H	3.601485	-2.165403	-1.563399
H	-0.598701	-0.931936	0.069335
H	4.399512	1.052681	2.090262
H	5.732200	-0.925597	-1.455065
H	6.132778	0.673875	0.392020
H	-3.931853	2.476684	-3.849175
H	-5.228565	3.627647	-3.515095
H	-4.269113	0.499012	2.057905
H	1.151947	1.384343	4.375602
H	0.575326	-0.291732	4.452936
H	1.993801	0.201009	5.402742
H	-3.571277	5.180085	-2.441414
H	-2.268825	4.046201	-2.831959
H	-3.167192	4.840082	-4.121921
H	-1.600823	-0.437423	2.483058
H	-2.547833	-1.771157	1.816498
H	-3.058293	-0.993443	3.313036
H	-0.675545	0.588259	-3.038431

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	1.781853
S1	N8	1.665601
S1	O3	1.447659
S1	O2	1.440463
O4	C26	1.422451
O4	C20	1.323915
O5	C20	1.199929
O6	C25	1.427554
O6	C24	1.315224
O7	C21	1.204295
N8	C21	1.367245
N8	H30	1.027525
N9	C21	1.391766
N9	C22	1.368919
N9	H46	1.008972
N10	C23	1.339525
N10	C22	1.319434
N11	C24	1.328414
N11	C22	1.325688
N12	C23	1.331348
N12	C24	1.317366
N13	C28	1.442647
N13	C23	1.332998
N13	H36	1.004535
C14	C15	1.394831
C14	C16	1.385002
C15	C20	1.494085
C15	C17	1.388752
C16	C18	1.386195
C16	H29	1.079892
C17	C19	1.386595
C17	H31	1.081550
C18	C19	1.383764
C18	H32	1.081266
C19	H33	1.081671
C25	C27	1.513676
C25	H34	1.090758
C25	H35	1.089471
C26	H37	1.090315
C26	H38	1.090032
C26	H39	1.086118
C27	H42	1.090517
C27	H40	1.089722
C27	H41	1.088590
C28	H44	1.090559
C28	H43	1.089913
C28	H45	1.086973

Total SCF energy

	Value	Units
Total Energy	-1760.70006187	Eh
Nuclear Repulsion	2998.37537770	Eh
Electronic Energy	-4759.07543957	Eh
One Electron Energy	-8373.89687586	Eh
Two Electron Energy	3614.82143629	Eh
Potential Energy	-3515.13450935	Eh
Kinetic Energy	1754.43444748	Eh
Virial Ratio	2.00357130
Dispersion correction	-0.024965349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.91090	7.05022	0.13932
y	16.23352	-14.42102	1.81250
z	4.01214	-3.02281	0.98932
μ [Debye]			5.26056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70006187	Eh
Final Single Point Energy	-1760.72502722
Nuclear Repulsion	2998.3753777	Eh
Dispersion correction	-0.024965349	Eh

Report data

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