ethametsulfuron_CONF414_gas

Title:	ethametsulfuron_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428511
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_CONF414_gas
S	1.790718	-0.236544	-1.467927
O	1.797343	1.210077	-1.537295
O	2.133151	-1.036858	-2.615655
O	2.926929	2.326489	1.561979
O	0.979421	1.257713	1.313259
O	-2.995145	2.347821	-0.302682
O	0.544382	-2.864072	-0.747676
N	0.247879	-0.614887	-0.967203
N	-1.472735	-1.994082	-0.235252
N	-3.612422	-1.519678	0.354957
N	-2.165492	0.223293	-0.289674
N	-4.383952	0.727072	0.303165
N	-5.756600	-0.975535	0.930866
C	2.840444	-0.740996	-0.120206
C	3.019049	0.067979	1.001815
C	3.564890	-1.910669	-0.279706
C	3.955555	-0.313842	1.953493
C	4.474228	-2.291719	0.694603
C	4.672842	-1.491285	1.805842
C	2.178751	1.271742	1.279566
C	-0.154865	-1.886938	-0.667551
C	-2.448852	-1.050511	-0.052208
C	-4.549046	-0.581006	0.518756
C	-3.179164	1.065643	-0.094507
C	-1.717168	2.830706	-0.732564
C	2.237664	3.530322	1.878956
C	-1.482048	2.633074	-2.214688
C	-6.098389	-2.341775	1.229087
H	3.420605	-2.517364	-1.161292
H	-0.393180	0.155721	-0.746465
H	4.118467	0.306800	2.824080
H	5.032296	-3.210072	0.574922
H	5.390576	-1.778295	2.562479
H	-1.748846	3.894008	-0.496885
H	-0.919818	2.385763	-0.135767
H	-6.431965	-0.244342	1.066139
H	3.007195	4.268461	2.085578
H	1.627401	3.865955	1.040510
H	1.599587	3.410674	2.754776
H	-2.254079	3.125561	-2.805090
H	-0.518755	3.065063	-2.484531
H	-1.453196	1.581273	-2.494055
H	-5.900939	-2.995945	0.380721
H	-7.159920	-2.388806	1.458378
H	-5.543252	-2.725190	2.086387
H	-1.756434	-2.939459	-0.025203

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	1.781221
S1	N8	1.665599
S1	O2	1.448298
S1	O3	1.440501
O4	C26	1.422946
O4	C20	1.323638
O5	C20	1.199885
O6	C25	1.432202
O6	C24	1.311938
O7	C21	1.204225
N8	C21	1.367519
N8	H30	1.026411
N9	C21	1.391094
N9	C22	1.369904
N9	H46	1.009130
N10	C23	1.336114
N10	C22	1.319013
N11	C24	1.332357
N11	C22	1.326371
N12	C23	1.335965
N12	C24	1.313121
N13	C28	1.439572
N13	C23	1.335543
N13	H36	1.004520
C14	C15	1.394730
C14	C16	1.385062
C15	C20	1.494086
C15	C17	1.388712
C16	C18	1.386136
C16	H29	1.079857
C17	C19	1.386605
C17	H31	1.081508
C18	C19	1.383833
C18	H32	1.081266
C19	H33	1.081673
C25	C27	1.513615
C25	H35	1.090829
C25	H34	1.089568
C26	H39	1.090192
C26	H38	1.089983
C26	H37	1.086149
C27	H41	1.089662
C27	H40	1.089564
C27	H42	1.088652
C28	H45	1.090939
C28	H43	1.089335
C28	H44	1.087030

Total SCF energy

	Value	Units
Total Energy	-1760.69940528	Eh
Nuclear Repulsion	3030.64444838	Eh
Electronic Energy	-4791.34385365	Eh
One Electron Energy	-8438.50379069	Eh
Two Electron Energy	3647.15993704	Eh
Potential Energy	-3515.12825904	Eh
Kinetic Energy	1754.42885376	Eh
Virial Ratio	2.00357413
Dispersion correction	-0.025973106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.56771	8.01056	-0.55715
y	7.71659	-7.50060	0.21600
z	6.17259	-4.20398	1.96861
μ [Debye]			5.22925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.69940528	Eh
Final Single Point Energy	-1760.72537838
Nuclear Repulsion	3030.64444838	Eh
Dispersion correction	-0.025973106	Eh

Report data

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