mesotrione_CONF2_octanol

Title:	mesotrione_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376875
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_octanol
S	4.337294	-0.112743	0.209109
O	-4.287592	1.729174	0.460172
O	-1.099234	-1.716787	0.508560
O	-1.865267	2.299498	0.246672
O	4.836187	0.073575	-1.150246
O	4.953238	0.624192	1.307769
O	-1.370373	0.503126	-2.196881
O	0.311942	-0.462427	-3.086864
N	-0.230959	0.099297	-2.169223
C	-2.606175	0.080367	0.463605
C	-4.677143	-1.877248	0.225818
C	-5.059942	-0.479032	0.674330
C	-3.372788	-2.299082	0.878533
C	-3.934429	0.481970	0.524409
C	-2.253876	-1.332916	0.590616
C	-1.597578	1.097078	0.267157
C	-0.136415	0.750172	0.196686
C	0.522486	0.315083	-0.947980
C	2.593477	0.251498	0.203977
C	0.615024	0.963844	1.343400
C	1.880026	0.059559	-0.964686
C	1.976535	0.710282	1.357272
C	4.388413	-1.843324	0.596384
H	-5.471901	-2.576621	0.484023
H	-4.573486	-1.900685	-0.861542
H	-5.344243	-0.483850	1.733620
H	-5.923553	-0.099244	0.125168
H	-3.065515	-3.296715	0.563161
H	-3.498134	-2.333862	1.967658
H	-3.458538	2.285471	0.382254
H	2.367310	-0.276847	-1.869853
H	2.539804	0.875814	2.265980
H	3.854553	-2.407710	-0.165909
H	5.436789	-2.143986	0.612813
H	3.941466	-2.013708	1.574102
H	0.131429	1.315960	2.244881

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	1.459950
S1	C23	1.774121
S1	C19	1.781459
S1	O6	1.459285
O2	H30	1.001433
O2	C14	1.297832
O3	C15	1.219544
O4	C16	1.232027
O7	N9	1.209176
O8	N9	1.205131
N9	C18	1.451095
C10	C14	1.388971
C10	C16	1.445531
C10	C15	1.462059
C11	C12	1.517467
C11	H25	1.092541
C11	H24	1.089694
C11	C13	1.518329
C12	C14	1.487542
C12	H27	1.091623
C12	H26	1.096789
C13	H28	1.090481
C13	C15	1.506100
C13	H29	1.096866
C16	C17	1.503432
C17	C20	1.387541
C17	C18	1.390580
C18	C21	1.381480
C19	C22	1.386070
C19	C21	1.382616
C20	C22	1.384990
C20	H36	1.081905
C21	H31	1.081639
C22	H32	1.081861
C23	H34	1.090761
C23	H35	1.088451
C23	H33	1.088406

Solvation input


CPCM Dielectric	-0.04529319Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1520.88756617	Eh
Nuclear Repulsion	2171.01849647	Eh
Electronic Energy	-3691.90606264	Eh
One Electron Energy	-6398.78342190	Eh
Two Electron Energy	2706.87735926	Eh
Potential Energy	-3036.48520457	Eh
Kinetic Energy	1515.59763840	Eh
Virial Ratio	2.00349032
Dispersion correction	-0.019288276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.58686	9.53540	-3.05146
y	-12.05239	10.02997	-2.02242
z	8.86009	-6.34858	2.51151
μ [Debye]			11.28434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.88756617	Eh
Final Single Point Energy	-1520.90685445
CPCM Dielectric	-0.04529319	Eh
Nuclear Repulsion	2171.01849647	Eh
Dispersion correction	-0.019288276	Eh

Report data

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