ethametsulfuron_CONF456_gas

Title:	ethametsulfuron_CONF456_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428478
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_CONF456_gas
S	1.833101	-0.400543	-1.465788
O	1.838555	1.039161	-1.624251
O	2.190888	-1.270763	-2.556569
O	2.940474	2.369948	1.332484
O	0.995428	1.271915	1.225314
O	-2.917918	2.273144	-0.462294
O	0.562870	-2.981793	-0.621379
N	0.284750	-0.745096	-0.960462
N	-1.460110	-2.077094	-0.198601
N	-3.596716	-1.550101	0.361645
N	-2.127982	0.141567	-0.363548
N	-4.336517	0.703676	0.216619
N	-5.734937	-0.953712	0.906730
C	2.867056	-0.816798	-0.076742
C	3.034645	0.068184	0.987553
C	3.590913	-1.995609	-0.146049
C	3.959289	-0.245925	1.974582
C	4.488632	-2.307799	0.862970
C	4.676149	-1.431512	1.917703
C	2.193765	1.290378	1.165992
C	-0.131720	-1.998237	-0.606439
C	-2.426960	-1.116471	-0.065865
C	-4.520895	-0.592336	0.483438
C	-3.127227	1.005474	-0.196742
C	-1.617062	2.693690	-0.889228
C	2.250281	3.597819	1.534286
C	-1.673958	4.185755	-1.109556
C	-6.094399	-2.301906	1.261463
H	3.455779	-2.662239	-0.984866
H	-0.359007	0.039223	-0.802064
H	4.113708	0.434545	2.801037
H	5.046859	-3.232554	0.814158
H	5.385370	-1.665702	2.700142
H	-0.875213	2.438738	-0.130237
H	-1.339505	2.177926	-1.811851
H	-6.400602	-0.208779	1.011561
H	3.019139	4.353131	1.668578
H	1.639886	3.851165	0.667109
H	1.612426	3.562358	2.417602
H	-2.403047	4.451621	-1.874129
H	-1.928996	4.716140	-0.192620
H	-0.696967	4.535336	-1.442890
H	-5.909516	-2.992565	0.439656
H	-7.155489	-2.324369	1.496255
H	-5.540847	-2.657316	2.131621
H	-1.753302	-3.008501	0.056063

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	1.780949
S1	N8	1.664771
S1	O2	1.448409
S1	O3	1.440520
O4	C26	1.422940
O4	C20	1.323165
O5	C20	1.199946
O6	C25	1.432256
O6	C24	1.311989
O7	C21	1.204185
N8	C21	1.367166
N8	H30	1.026971
N9	C21	1.391823
N9	C22	1.369385
N9	H46	1.009126
N10	C23	1.336508
N10	C22	1.318760
N11	C24	1.331409
N11	C22	1.326900
N12	C23	1.335977
N12	C24	1.313138
N13	C28	1.439679
N13	C23	1.335540
N13	H36	1.004502
C14	C15	1.394275
C14	C16	1.385052
C15	C20	1.494215
C15	C17	1.388473
C16	C18	1.386175
C16	H29	1.079940
C17	C19	1.386629
C17	H31	1.081625
C18	C19	1.384017
C18	H32	1.081282
C19	H33	1.081689
C25	C27	1.509318
C25	H35	1.092833
C25	H34	1.091516
C26	H38	1.090304
C26	H39	1.090121
C26	H37	1.086128
C27	H42	1.089876
C27	H41	1.089552
C27	H40	1.089416
C28	H45	1.090830
C28	H43	1.089293
C28	H44	1.086988

Total SCF energy

	Value	Units
Total Energy	-1760.70073427	Eh
Nuclear Repulsion	3011.57034852	Eh
Electronic Energy	-4772.27108278	Eh
One Electron Energy	-8400.30614525	Eh
Two Electron Energy	3628.03506247	Eh
Potential Energy	-3515.12880357	Eh
Kinetic Energy	1754.42806931	Eh
Virial Ratio	2.00357533
Dispersion correction	-0.024955659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.12955	8.49075	-0.63880
y	11.93501	-11.52808	0.40692
z	8.26996	-6.29477	1.97519
μ [Debye]			5.37699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70073427	Eh
Final Single Point Energy	-1760.72568992
Nuclear Repulsion	3011.57034852	Eh
Dispersion correction	-0.024955659	Eh

Report data

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