ethametsulfuron_CONF436_gas

Title:	ethametsulfuron_CONF436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428491
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_CONF436_gas
S	1.465701	-2.117016	0.482594
O	1.661043	-3.418980	-0.101061
O	1.097348	-1.970032	1.875518
O	2.762474	0.661546	3.125936
O	1.162031	0.983068	1.595837
O	-4.610481	1.913126	-2.598454
O	1.125503	-1.567834	-2.437158
N	0.267021	-1.305489	-0.342084
N	-0.817131	-0.446036	-2.211829
N	-1.973733	0.098500	-0.273498
N	-2.734483	0.748018	-2.409972
N	-3.962198	1.356382	-0.488144
N	-3.193709	0.704662	1.560680
C	2.933861	-1.156297	0.184907
C	3.220318	-0.028440	0.951830
C	3.829422	-1.622458	-0.763716
C	4.434810	0.616101	0.759146
C	5.024472	-0.949739	-0.964001
C	5.327833	0.164341	-0.200441
C	2.244213	0.572231	1.911621
C	0.268176	-1.150068	-1.701872
C	-1.881685	0.153296	-1.594670
C	-3.038103	0.719878	0.236734
C	-3.753362	1.329719	-1.789705
C	-5.736044	2.600511	-2.053462
C	1.930682	1.217216	4.136842
C	-5.381950	3.992807	-1.576513
C	-2.265123	0.081445	2.473018
H	3.593906	-2.504966	-1.339812
H	-0.451715	-0.812914	0.201827
H	4.682043	1.484407	1.355079
H	5.719739	-1.305982	-1.711513
H	6.264979	0.684762	-0.345380
H	-6.445997	2.648765	-2.878438
H	-6.186244	2.016274	-1.249713
H	-4.003689	1.182000	1.913462
H	1.034508	0.613550	4.280889
H	2.522595	1.208471	5.047525
H	1.636171	2.240147	3.901235
H	-4.919989	4.577117	-2.371905
H	-6.289238	4.511993	-1.265673
H	-4.704569	3.964218	-0.724931
H	-2.165523	-0.987365	2.281715
H	-2.643347	0.209150	3.484091
H	-1.274735	0.531919	2.412750
H	-0.806393	-0.349142	-3.216665

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	1.779633
S1	N8	1.665984
S1	O3	1.448284
S1	O2	1.440112
O4	C26	1.422174
O4	C20	1.323304
O5	C20	1.199844
O6	C25	1.427027
O6	C24	1.314949
O7	C21	1.204236
N8	C21	1.368642
N8	H30	1.027157
N9	C21	1.390543
N9	C22	1.368707
N9	H46	1.009554
N10	C23	1.333916
N10	C22	1.325508
N11	C24	1.327110
N11	C22	1.321240
N12	C23	1.335866
N12	C24	1.318478
N13	C28	1.443271
N13	C23	1.333146
N13	H36	1.004178
C14	C15	1.393661
C14	C16	1.385360
C15	C20	1.494920
C15	C17	1.388363
C16	C18	1.385933
C16	H29	1.079896
C17	C19	1.386501
C17	H31	1.081765
C18	C19	1.384278
C18	H32	1.081240
C19	H33	1.081706
C25	C27	1.513721
C25	H35	1.090883
C25	H34	1.089471
C26	H39	1.090245
C26	H37	1.090087
C26	H38	1.086177
C27	H41	1.090572
C27	H40	1.089713
C27	H42	1.088510
C28	H43	1.090354
C28	H45	1.089691
C28	H44	1.087028

Total SCF energy

	Value	Units
Total Energy	-1760.70045061	Eh
Nuclear Repulsion	2984.60089807	Eh
Electronic Energy	-4745.30134868	Eh
One Electron Energy	-8346.37366786	Eh
Two Electron Energy	3601.07231918	Eh
Potential Energy	-3515.13281791	Eh
Kinetic Energy	1754.43236730	Eh
Virial Ratio	2.00357271
Dispersion correction	-0.024865800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.42983	12.91668	-0.51315
y	19.00618	-16.76682	2.23936
z	9.54911	-8.09348	1.45564
μ [Debye]			6.91302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70045061	Eh
Final Single Point Energy	-1760.72531641
Nuclear Repulsion	2984.60089807	Eh
Dispersion correction	-0.024865800	Eh

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