ethoxisulfuron_CONF1322_gas

Title:	ethoxisulfuron_CONF1322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427795
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_CONF1322_gas
S	2.313377	1.748819	-0.166149
O	2.912090	0.256601	-0.399580
O	1.119837	-1.629848	0.063254
O	2.670631	2.049942	1.189735
O	2.676491	2.579867	-1.272640
O	-1.212483	0.374659	3.647737
O	-4.964552	-0.963688	1.259426
O	0.133043	1.613753	-2.380356
N	0.679970	1.489784	-0.148610
N	-1.416001	0.870258	-0.924707
N	-1.287327	0.630370	1.382477
N	-3.186911	-0.051817	0.161271
C	2.437767	-0.467263	-1.476098
C	1.489854	-1.464741	-1.218120
C	2.895088	-0.220729	-2.753635
C	1.000116	-2.200065	-2.292273
C	2.406756	-0.967972	-3.814794
C	1.458719	-1.946414	-3.578484
C	0.278969	-2.718485	0.391714
C	-0.147777	1.355292	-1.245092
C	-1.974677	0.468256	0.262706
C	0.242623	-2.857589	1.895049
C	-1.868290	0.238222	2.511013
C	-3.754421	-0.435637	1.294650
C	-3.137120	-0.316460	2.535760
C	0.090250	0.947812	3.624878
C	-5.610899	-1.093590	0.002764
H	3.625507	0.559800	-2.914394
H	0.256246	-2.970352	-2.142821
H	2.758712	-0.773561	-4.817948
H	1.062970	-2.527841	-4.400432
H	0.660100	-3.643421	-0.055953
H	-0.730376	-2.552752	-0.005496
H	0.282779	1.204383	0.756323
H	-2.010616	0.750323	-1.730995
H	-0.407182	-3.687479	2.171097
H	1.235822	-3.058772	2.294234
H	-0.145209	-1.961593	2.375185
H	-3.612370	-0.633347	3.451156
H	0.082300	1.962394	3.225683
H	0.415765	0.974251	4.660764
H	0.791958	0.345091	3.046260
H	-6.580925	-1.534394	0.216644
H	-5.748973	-0.127721	-0.483759
H	-5.055903	-1.746208	-0.672036

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	1.653912
S1	O2	1.624704
S1	O4	1.434129
S1	O5	1.430669
O2	C13	1.381250
O3	C19	1.414240
O3	C14	1.343909
O6	C26	1.423426
O6	C23	1.319409
O7	C27	1.419098
O7	C24	1.320794
O8	C20	1.197700
N9	C20	1.380408
N9	H34	1.028649
N10	C20	1.395097
N10	C21	1.372470
N10	H35	1.008986
N11	C23	1.328492
N11	C21	1.323865
N12	C24	1.324361
N12	C21	1.322980
C13	C14	1.400019
C13	C15	1.379138
C14	C16	1.390809
C15	C17	1.386686
C15	H28	1.081009
C16	C18	1.388882
C16	H29	1.081213
C17	C18	1.382738
C17	H30	1.080734
C18	H31	1.081792
C19	C22	1.510194
C19	H33	1.097279
C19	H32	1.095980
C22	H36	1.089572
C22	H37	1.089159
C22	H38	1.088004
C23	C25	1.384996
C24	C25	1.391265
C25	H39	1.078995
C26	H42	1.091085
C26	H40	1.090319
C26	H41	1.086149
C27	H45	1.090544
C27	H44	1.090262
C27	H43	1.086740

Total SCF energy

	Value	Units
Total Energy	-1726.36564259	Eh
Nuclear Repulsion	2987.41680348	Eh
Electronic Energy	-4713.78244607	Eh
One Electron Energy	-8306.16028918	Eh
Two Electron Energy	3592.37784311	Eh
Potential Energy	-3446.52194669	Eh
Kinetic Energy	1720.15630410	Eh
Virial Ratio	2.00360975
Dispersion correction	-0.028537879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.96914	9.74723	-2.22191
y	-18.44175	16.41710	-2.02465
z	4.97603	-4.48908	0.48696
μ [Debye]			7.74028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36564259	Eh
Final Single Point Energy	-1726.39418047
Nuclear Repulsion	2987.41680348	Eh
Dispersion correction	-0.028537879	Eh

Report data

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