mesotrione_CONF8_gas

Title:	mesotrione_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376876
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13NO7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
mesotrione_CONF8_gas
S	-4.339295	0.404640	-0.170322
O	1.251026	1.366422	1.244915
O	4.240639	-0.893062	-1.579145
O	1.821710	-1.419812	-1.701452
O	-4.683676	0.355098	1.238836
O	-4.681490	1.544575	-1.002774
O	-0.497544	-1.903845	2.520165
O	1.292374	-1.809602	1.351698
N	0.126421	-1.561961	1.550821
C	2.653071	0.226437	-0.249224
C	4.692661	2.098176	0.441429
C	3.558969	1.897764	1.433214
C	5.113458	0.766410	-0.157406
C	2.373361	1.181590	0.826990
C	3.946319	0.002515	-0.686053
C	1.597946	-0.573395	-0.836879
C	0.147897	-0.298135	-0.555779
C	-0.569624	-0.801980	0.520934
C	-2.581640	0.138113	-0.315565
C	-0.536401	0.434845	-1.514544
C	-1.925762	-0.584888	0.664738
C	-1.896410	0.664558	-1.397763
C	-5.013848	-1.059424	-0.945017
H	4.374451	2.774652	-0.355670
H	5.545667	2.571104	0.928589
H	3.212616	2.841796	1.853975
H	3.906239	1.289276	2.276702
H	5.596747	0.142925	0.604159
H	5.845207	0.891330	-0.957753
H	0.002553	0.840712	-2.359939
H	-2.456177	-0.959790	1.529640
H	-2.416182	1.254108	-2.140913
H	-4.689626	-1.946471	-0.405797
H	-6.098858	-0.974765	-0.893054
H	-4.698212	-1.108836	-1.984432
H	3.381501	-1.347388	-1.835430

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	O6	1.452421
S1	C19	1.783671
S1	O5	1.451475
S1	C23	1.788479
O2	C14	1.211800
O3	C15	1.298575
O3	H36	1.005093
O4	C16	1.230438
O7	N9	1.202433
O8	N9	1.208479
N9	C18	1.456955
C10	C15	1.383275
C10	C16	1.448571
C10	C14	1.465876
C11	C13	1.519630
C11	H25	1.090232
C11	H24	1.092815
C11	C12	1.519559
C12	H27	1.096506
C12	H26	1.090044
C12	C14	1.511979
C13	H29	1.091612
C13	C15	1.491716
C13	H28	1.096487
C16	C17	1.502474
C17	C20	1.387355
C17	C18	1.388527
C18	C21	1.380912
C19	C22	1.384860
C19	C21	1.383438
C20	H30	1.081616
C20	C22	1.384207
C21	H31	1.081641
C22	H32	1.081667
C23	H35	1.087406
C23	H34	1.089548
C23	H33	1.087534

Total SCF energy

	Value	Units
Total Energy	-1520.85910542	Eh
Nuclear Repulsion	2167.79150514	Eh
Electronic Energy	-3688.65061056	Eh
One Electron Energy	-6392.22403535	Eh
Two Electron Energy	2703.57342479	Eh
Potential Energy	-3036.52996159	Eh
Kinetic Energy	1515.67085617	Eh
Virial Ratio	2.00342307
Dispersion correction	-0.019165856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.15601	-9.40113	1.75488
y	5.73283	-5.71429	0.01854
z	-3.91192	2.44701	-1.46491
μ [Debye]			5.81062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.85910542	Eh
Final Single Point Energy	-1520.87827128
Nuclear Repulsion	2167.79150514	Eh
Dispersion correction	-0.019165856	Eh

Report data

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