mesotrione_CONF2_gas

Title:	mesotrione_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376877
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_CONF2_gas
S	4.348364	-0.095002	0.215690
O	-4.271620	1.733559	0.519105
O	-1.110410	-1.736458	0.395331
O	-1.869079	2.297027	0.290724
O	4.840519	0.060253	-1.141562
O	4.943675	0.621278	1.330348
O	-1.391601	0.414718	-2.160225
O	0.307868	-0.525409	-3.058792
N	-0.244022	0.035755	-2.149525
C	-2.602963	0.074226	0.460972
C	-4.689956	-1.865453	0.210370
C	-5.055523	-0.474651	0.699046
C	-3.375658	-2.313099	0.828053
C	-3.921458	0.484210	0.550470
C	-2.250677	-1.346436	0.531648
C	-1.593074	1.098934	0.271821
C	-0.131084	0.759230	0.196468
C	0.520874	0.289846	-0.936603
C	2.599799	0.263138	0.206233
C	0.627940	1.014131	1.329433
C	1.878406	0.041513	-0.953014
C	1.989371	0.760190	1.345471
C	4.373828	-1.838503	0.611586
H	-5.487118	-2.567177	0.456854
H	-4.602620	-1.859531	-0.878733
H	-5.331173	-0.503234	1.759967
H	-5.922252	-0.073122	0.170997
H	-3.079212	-3.303068	0.482097
H	-3.480255	-2.377789	1.917838
H	-3.430126	2.275545	0.429295
H	2.364380	-0.308733	-1.853521
H	2.571501	0.962533	2.234452
H	3.841669	-2.400763	-0.152113
H	5.419705	-2.143444	0.632345
H	3.922757	-2.002577	1.587335
H	0.148004	1.407340	2.215350

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	O5	1.452052
S1	C23	1.788065
S1	O6	1.452555
S1	C19	1.784890
O2	H30	1.004951
O2	C14	1.297871
O3	C15	1.212810
O4	C16	1.229619
O7	N9	1.208580
O8	N9	1.202603
N9	C18	1.456299
C10	C14	1.383664
C10	C16	1.451096
C10	C15	1.465395
C11	C12	1.518807
C11	H25	1.092615
C11	H24	1.090247
C11	C13	1.519638
C12	C14	1.492512
C12	H27	1.091458
C12	H26	1.096519
C13	H28	1.089773
C13	C15	1.512572
C13	H29	1.096703
C16	C17	1.502828
C17	C20	1.387336
C17	C18	1.388964
C18	C21	1.380156
C19	C22	1.384755
C19	C21	1.383249
C20	C22	1.385005
C20	H36	1.081573
C21	H31	1.081553
C22	H32	1.081714
C23	H34	1.089623
C23	H35	1.087415
C23	H33	1.087458

Total SCF energy

	Value	Units
Total Energy	-1520.85968006	Eh
Nuclear Repulsion	2173.19495818	Eh
Electronic Energy	-3694.05463823	Eh
One Electron Energy	-6402.92529664	Eh
Two Electron Energy	2708.87065840	Eh
Potential Energy	-3036.52619484	Eh
Kinetic Energy	1515.66651479	Eh
Virial Ratio	2.00342632
Dispersion correction	-0.019303603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.59145	10.42894	-2.16252
y	-11.82102	10.34677	-1.47425
z	8.77018	-7.02232	1.74785
μ [Debye]			7.99956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.85968006	Eh
Final Single Point Energy	-1520.87898366
Nuclear Repulsion	2173.19495818	Eh
Dispersion correction	-0.019303603	Eh

Report data

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