ethoxisulfuron_CONF1257_gas

Title:	ethoxisulfuron_CONF1257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427827
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1257_gas
S	2.509165	1.192382	-1.215896
O	2.863177	0.299972	0.102267
O	0.897586	-1.426986	0.593246
O	2.262229	2.545581	-0.792004
O	3.513389	0.837971	-2.162335
O	-2.328354	2.123260	0.790396
O	-4.732637	-1.668925	-0.384133
O	1.577969	-1.333251	-2.702593
N	1.017145	0.633704	-1.655699
N	-0.570926	-0.998081	-2.106071
N	-1.441924	0.608534	-0.670130
N	-2.649472	-1.334462	-1.250688
C	2.083987	0.479680	1.225175
C	1.067665	-0.445880	1.492343
C	2.336910	1.530889	2.086699
C	0.301389	-0.271116	2.641693
C	1.574333	1.687621	3.234511
C	0.555458	0.788600	3.500620
C	0.132817	-2.572152	0.927964
C	0.770155	-0.621298	-2.179975
C	-1.589985	-0.543727	-1.304520
C	0.826199	-3.470102	1.933066
C	-2.437756	0.994281	0.121212
C	-3.643860	-0.925834	-0.476596
C	-3.598074	0.249141	0.264408
C	-1.120093	2.868081	0.693444
C	-4.799152	-2.870539	-1.135046
H	3.138874	2.218606	1.856882
H	-0.500269	-0.956931	2.878751
H	1.776624	2.506707	3.910165
H	-0.052913	0.902939	4.387727
H	0.005261	-3.100435	-0.016278
H	-0.869631	-2.289038	1.268453
H	0.221002	1.086151	-1.186948
H	-0.760527	-1.880831	-2.556383
H	0.964757	-2.989321	2.900971
H	0.228951	-4.368363	2.091781
H	1.804053	-3.777051	1.564305
H	-4.411322	0.564967	0.899327
H	-0.265741	2.301909	1.064151
H	-0.922244	3.192536	-0.328802
H	-1.264806	3.742088	1.321945
H	-4.012912	-3.570564	-0.850674
H	-5.769463	-3.304017	-0.908332
H	-4.725995	-2.683408	-2.206631

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	N9	1.652777
S1	O2	1.630728
S1	O4	1.439378
S1	O5	1.424717
O2	C13	1.378533
O3	C19	1.417150
O3	C14	1.341593
O6	C26	1.422692
O6	C23	1.316955
O7	C27	1.418510
O7	C24	1.321427
O8	C20	1.196900
N9	C20	1.382353
N9	H34	1.028727
N10	C20	1.394964
N10	C21	1.373828
N10	H35	1.008948
N11	C23	1.329174
N11	C21	1.323661
N12	C24	1.324765
N12	C21	1.323130
C13	C14	1.400339
C13	C15	1.382474
C14	C16	1.392382
C15	C17	1.386925
C15	H28	1.081165
C16	C18	1.387553
C16	H29	1.081293
C17	C18	1.384615
C17	H30	1.080894
C18	H31	1.081734
C19	C22	1.515692
C19	H33	1.095896
C19	H32	1.089471
C22	H37	1.090307
C22	H36	1.089582
C22	H38	1.089220
C23	C25	1.386390
C24	C25	1.389874
C25	H39	1.079000
C26	H41	1.090597
C26	H40	1.089904
C26	H42	1.086206
C27	H43	1.090448
C27	H45	1.090259
C27	H44	1.086649

Total SCF energy

	Value	Units
Total Energy	-1726.36551155	Eh
Nuclear Repulsion	3032.84196528	Eh
Electronic Energy	-4759.20747683	Eh
One Electron Energy	-8396.69749633	Eh
Two Electron Energy	3637.49001951	Eh
Potential Energy	-3446.52207353	Eh
Kinetic Energy	1720.15656199	Eh
Virial Ratio	2.00360953
Dispersion correction	-0.030541485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.99007	11.31225	-2.67782
y	-11.44378	10.58669	-0.85710
z	15.83336	-14.05632	1.77703
μ [Debye]			8.45437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36551155	Eh
Final Single Point Energy	-1726.39605303
Nuclear Repulsion	3032.84196528	Eh
Dispersion correction	-0.030541485	Eh

Report data

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