ethoxisulfuron_CONF1420_gas

Title:	ethoxisulfuron_CONF1420_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427785
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_CONF1420_gas
S	2.376081	0.275438	0.972272
O	2.469893	0.956160	-0.502047
O	3.414003	-1.066828	-1.949877
O	2.367366	-1.157733	0.838279
O	3.330098	0.985985	1.756925
O	-2.275529	-2.210498	0.144836
O	-5.486998	0.952543	1.262797
O	0.984091	2.869157	1.840245
N	0.818728	0.619007	1.427078
N	-1.066089	1.928090	1.758915
N	-1.651400	-0.181807	0.982041
N	-3.275030	1.442443	1.520710
C	1.678781	0.410957	-1.492038
C	2.170757	-0.672582	-2.232053
C	0.438530	0.958162	-1.755271
C	1.347308	-1.218900	-3.213535
C	-0.368245	0.410872	-2.743476
C	0.089989	-0.681785	-3.458169
C	3.886516	-2.317479	-2.414351
C	0.325307	1.880574	1.681138
C	-2.030540	1.012888	1.406237
C	3.261172	-3.492207	-1.688005
C	-2.610195	-1.022560	0.607161
C	-4.222014	0.585806	1.166990
C	-3.953037	-0.690455	0.684076
C	-0.896417	-2.520391	-0.019615
C	-5.781163	2.255363	1.742391
H	0.113070	1.826808	-1.197892
H	1.679150	-2.060702	-3.805522
H	-1.340119	0.837170	-2.948310
H	-0.528466	-1.124310	-4.227668
H	4.959076	-2.290853	-2.225900
H	3.760462	-2.406101	-3.499103
H	0.119471	-0.104880	1.212218
H	-1.424626	2.831195	2.031235
H	2.187959	-3.567946	-1.864398
H	3.718517	-4.420063	-2.033053
H	3.420864	-3.408559	-0.614687
H	-4.734724	-1.371886	0.385787
H	-0.871744	-3.521720	-0.440552
H	-0.405259	-1.830308	-0.707320
H	-0.361297	-2.522131	0.930583
H	-6.865176	2.331980	1.734989
H	-5.412537	2.405800	2.757462
H	-5.357401	3.028134	1.100339

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	1.658384
S1	O2	1.626591
S1	O4	1.439448
S1	O5	1.425028
O2	C13	1.379560
O3	C19	1.415321
O3	C14	1.334434
O6	C26	1.423035
O6	C23	1.317931
O7	C27	1.419114
O7	C24	1.320553
O8	C20	1.198586
N9	C20	1.378246
N9	H34	1.029144
N10	C20	1.394378
N10	C21	1.375552
N10	H35	1.009111
N11	C23	1.329168
N11	C21	1.323248
N12	C24	1.325037
N12	C21	1.321506
C13	C14	1.401328
C13	C15	1.380923
C14	C16	1.392781
C15	C17	1.388150
C15	H28	1.082193
C16	C18	1.388953
C16	H29	1.081295
C17	C18	1.383714
C17	H30	1.080845
C18	H31	1.081870
C19	C22	1.516120
C19	H33	1.095642
C19	H32	1.089315
C22	H37	1.090477
C22	H36	1.090246
C22	H38	1.088352
C23	C25	1.385436
C24	C25	1.390826
C25	H39	1.079055
C26	H41	1.091049
C26	H42	1.090519
C26	H40	1.086488
C27	H45	1.090404
C27	H44	1.090360
C27	H43	1.086742

Total SCF energy

	Value	Units
Total Energy	-1726.36491300	Eh
Nuclear Repulsion	2937.28513058	Eh
Electronic Energy	-4663.65004357	Eh
One Electron Energy	-8205.75780554	Eh
Two Electron Energy	3542.10776197	Eh
Potential Energy	-3446.51516839	Eh
Kinetic Energy	1720.15025539	Eh
Virial Ratio	2.00361286
Dispersion correction	-0.027680457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.62160	4.31496	-2.30663
y	-14.66937	13.44589	-1.22349
z	-12.98622	11.70879	-1.27743
μ [Debye]			7.38841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.364913	Eh
Final Single Point Energy	-1726.39259345
Nuclear Repulsion	2937.28513058	Eh
Dispersion correction	-0.027680457	Eh

Report data

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