ethametsulfuron_CONF441_gas

Title:	ethametsulfuron_CONF441_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428487
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_CONF441_gas
S	1.470640	-2.133306	0.272638
O	1.686656	-3.349918	-0.467123
O	1.049161	-2.166356	1.657746
O	2.663452	0.349173	3.276962
O	1.113140	0.796823	1.728148
O	-4.328450	2.523751	-2.431714
O	1.254708	-1.195171	-2.559206
N	0.307269	-1.214027	-0.486079
N	-0.670101	-0.061667	-2.254376
N	-1.906571	0.225052	-0.310197
N	-2.525514	1.238073	-2.348678
N	-3.837864	1.582090	-0.417337
N	-3.204410	0.583604	1.535773
C	2.952478	-1.153332	0.158317
C	3.207507	-0.125848	1.065261
C	3.890327	-1.513643	-0.795389
C	4.432913	0.524196	1.006601
C	5.097053	-0.834725	-0.858823
C	5.368909	0.178753	0.043702
C	2.189451	0.368938	2.041396
C	0.373784	-0.864557	-1.807616
C	-1.741528	0.483033	-1.599737
C	-2.975089	0.802781	0.240786
C	-3.555181	1.758649	-1.692994
C	-5.478209	3.135414	-1.848954
C	1.792195	0.807431	4.303292
C	-6.658900	2.190983	-1.781588
C	-2.345073	-0.208264	2.382668
H	3.678231	-2.320201	-1.481448
H	-0.424785	-0.784018	0.091754
H	4.655042	1.314554	1.710882
H	5.825295	-1.108392	-1.609740
H	6.314132	0.703189	0.004832
H	-5.239194	3.530817	-0.860748
H	-5.698244	3.975071	-2.507458
H	-4.009476	1.042220	1.922934
H	2.357303	0.734988	5.228010
H	1.484617	1.840792	4.141626
H	0.903859	0.179052	4.370908
H	-6.894742	1.782717	-2.763987
H	-6.473730	1.366362	-1.095455
H	-7.536819	2.731717	-1.426328
H	-2.252673	-1.231839	2.019016
H	-2.783407	-0.242364	3.376833
H	-1.344608	0.217775	2.456644
H	-0.604394	0.186831	-3.230634

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	1.780242
S1	N8	1.665580
S1	O3	1.448192
S1	O2	1.440158
O4	C26	1.422126
O4	C20	1.323515
O5	C20	1.199856
O6	C25	1.426775
O6	C24	1.314927
O7	C21	1.204251
N8	C21	1.368581
N8	H30	1.026987
N9	C21	1.390656
N9	C22	1.368651
N9	H46	1.009529
N10	C23	1.333823
N10	C22	1.325408
N11	C24	1.327078
N11	C22	1.321224
N12	C23	1.335975
N12	C24	1.318478
N13	C28	1.443172
N13	C23	1.333273
N13	H36	1.004168
C14	C15	1.394027
C14	C16	1.385258
C15	C20	1.494688
C15	C17	1.388387
C16	C18	1.386052
C16	H29	1.079906
C17	C19	1.386576
C17	H31	1.081674
C18	C19	1.384050
C18	H32	1.081252
C19	H33	1.081661
C25	C27	1.513446
C25	H34	1.090882
C25	H35	1.089526
C26	H38	1.090218
C26	H39	1.090217
C26	H37	1.086139
C27	H42	1.090571
C27	H40	1.089684
C27	H41	1.088607
C28	H43	1.090177
C28	H45	1.089914
C28	H44	1.087043

Total SCF energy

	Value	Units
Total Energy	-1760.70028209	Eh
Nuclear Repulsion	2985.06875774	Eh
Electronic Energy	-4745.76903983	Eh
One Electron Energy	-8347.33143597	Eh
Two Electron Energy	3601.56239614	Eh
Potential Energy	-3515.13401838	Eh
Kinetic Energy	1754.43373630	Eh
Virial Ratio	2.00357183
Dispersion correction	-0.024887656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.85474	16.24895	-0.60579
y	13.22948	-11.24539	1.98409
z	10.15860	-8.46017	1.69844
μ [Debye]			6.81480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70028209	Eh
Final Single Point Energy	-1760.72516974
Nuclear Repulsion	2985.06875774	Eh
Dispersion correction	-0.024887656	Eh

Report data

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