mesotrione_CONF8_octanol

Title:	mesotrione_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376872
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_octanol
S	-4.313257	0.410494	-0.140721
O	1.203728	1.489765	1.082026
O	4.288670	-0.923017	-1.498039
O	1.857054	-1.432937	-1.699507
O	-4.605617	0.437976	1.288683
O	-4.659246	1.562378	-0.966619
O	-0.521651	-2.194635	2.325633
O	1.307609	-1.891132	1.270356
N	0.120386	-1.719513	1.423360
C	2.659020	0.253150	-0.273690
C	4.718451	2.109023	0.441455
C	3.503295	2.017110	1.347448
C	5.124693	0.730403	-0.048355
C	2.350132	1.270095	0.728087
C	3.974413	-0.005141	-0.636956
C	1.620759	-0.559271	-0.862220
C	0.165426	-0.304342	-0.584024
C	-0.562072	-0.888299	0.448100
C	-2.566914	0.112759	-0.331011
C	-0.516166	0.477600	-1.505491
C	-1.920165	-0.679625	0.599606
C	-1.878199	0.693130	-1.384790
C	-5.072067	-1.034729	-0.838712
H	4.501549	2.753178	-0.413599
H	5.549769	2.565349	0.978504
H	3.154240	3.005210	1.650351
H	3.766766	1.481424	2.267500
H	5.497322	0.125384	0.787520
H	5.933012	0.780382	-0.779877
H	0.023529	0.937768	-2.322425
H	-2.456939	-1.125193	1.426421
H	-2.385680	1.311859	-2.112428
H	-4.752017	-1.919998	-0.291992
H	-6.152069	-0.914437	-0.742285
H	-4.803124	-1.122205	-1.889594
H	3.441222	-1.366251	-1.800707

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	1.458990
S1	C19	1.781732
S1	O5	1.459255
S1	C23	1.775290
O2	C14	1.219742
O3	C15	1.297196
O3	H36	1.003111
O4	C16	1.232955
O7	N9	1.205010
O8	N9	1.209282
N9	C18	1.451826
C10	C15	1.388861
C10	C16	1.443739
C10	C14	1.460529
C11	C13	1.518400
C11	H25	1.089837
C11	H24	1.092291
C11	C12	1.518511
C12	H27	1.096755
C12	H26	1.090840
C12	C14	1.507125
C13	H29	1.091330
C13	C15	1.486815
C13	H28	1.097081
C16	C17	1.503455
C17	C20	1.387481
C17	C18	1.391237
C18	C21	1.382359
C19	C22	1.386221
C19	C21	1.382825
C20	H30	1.081853
C20	C22	1.384253
C21	H31	1.081795
C22	H32	1.081582
C23	H35	1.088272
C23	H34	1.090950
C23	H33	1.088594

Solvation input


CPCM Dielectric	-0.04649638Eh
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	-1520.88754852	Eh
Nuclear Repulsion	2164.66541286	Eh
Electronic Energy	-3685.55296138	Eh
One Electron Energy	-6386.30288962	Eh
Two Electron Energy	2700.74992824	Eh
Potential Energy	-3036.48040942	Eh
Kinetic Energy	1515.59286090	Eh
Virial Ratio	2.00349348
Dispersion correction	-0.019125631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.86868	-8.50820	2.36048
y	6.08950	-6.22813	-0.13863
z	-3.22633	1.17204	-2.05429
μ [Debye]			7.96162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.88754852	Eh
Final Single Point Energy	-1520.90667415
CPCM Dielectric	-0.04649638	Eh
Nuclear Repulsion	2164.66541286	Eh
Dispersion correction	-0.019125631	Eh

Report data

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