mesotrione_CONF4_octanol

Title:	mesotrione_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376874
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_CONF4_octanol
S	4.377262	-0.339454	-0.201682
O	-4.219015	0.875779	-1.609290
O	-1.239225	-1.513630	1.115611
O	-1.781989	1.378282	-1.728536
O	4.690854	-0.502910	1.214285
O	4.793150	-1.364461	-1.153000
O	0.467186	1.753231	2.552092
O	-1.271924	1.782543	1.315017
N	-0.121611	1.482065	1.536283
C	-2.638308	-0.275766	-0.298627
C	-4.832334	-1.359693	1.183621
C	-5.112336	-0.766471	-0.185083
C	-3.531554	-2.143582	1.163755
C	-3.939092	-0.020978	-0.714361
C	-2.366900	-1.308951	0.698589
C	-1.575352	0.514120	-0.873441
C	-0.125083	0.243367	-0.582994
C	0.583908	0.747283	0.502512
C	2.614446	-0.134784	-0.346716
C	0.574782	-0.464222	-1.549157
C	1.944119	0.557623	0.646185
C	1.942291	-0.657491	-1.438825
C	5.018106	1.222904	-0.747659
H	-4.774132	-0.560138	1.925995
H	-5.657764	-2.006624	1.479584
H	-5.976260	-0.099667	-0.168240
H	-5.346539	-1.560266	-0.904534
H	-3.621275	-2.990040	0.472243
H	-3.296353	-2.559191	2.144132
H	-3.359531	1.300060	-1.902486
H	2.467387	0.949717	1.508003
H	2.466482	-1.207655	-2.208528
H	4.714200	1.403425	-1.777192
H	4.653353	2.019575	-0.101992
H	6.106005	1.169635	-0.687287
H	0.049471	-0.874392	-2.401353

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	1.458975
S1	O5	1.459459
S1	C19	1.780574
S1	C23	1.774749
O2	C14	1.297470
O2	H30	1.002343
O3	C15	1.219611
O4	C16	1.233151
O7	N9	1.205023
O8	N9	1.209324
N9	C18	1.451325
C10	C14	1.389169
C10	C16	1.443678
C10	C15	1.461360
C11	H24	1.092609
C11	C13	1.518850
C11	H25	1.089701
C11	C12	1.517783
C12	H27	1.096618
C12	C14	1.487413
C12	H26	1.091456
C13	H29	1.090500
C13	H28	1.096690
C13	C15	1.506455
C16	C17	1.503645
C17	C20	1.387070
C17	C18	1.391015
C18	C21	1.380865
C19	C21	1.383697
C19	C22	1.384817
C20	C22	1.385499
C20	H36	1.081864
C21	H31	1.081794
C22	H32	1.081619
C23	H35	1.090874
C23	H34	1.088400
C23	H33	1.088524

Solvation input


CPCM Dielectric	-0.04677448Eh
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	-1520.88747534	Eh
Nuclear Repulsion	2165.86905314	Eh
Electronic Energy	-3686.75652848	Eh
One Electron Energy	-6388.67681883	Eh
Two Electron Energy	2701.92029035	Eh
Potential Energy	-3036.48797492	Eh
Kinetic Energy	1515.60049958	Eh
Virial Ratio	2.00348837
Dispersion correction	-0.019154011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.41921	8.94934	-2.46986
y	-4.54903	4.80862	0.25958
z	-2.75192	0.64634	-2.10558
μ [Debye]			8.27591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.88747534	Eh
Final Single Point Energy	-1520.90662935
CPCM Dielectric	-0.04677448	Eh
Nuclear Repulsion	2165.86905314	Eh
Dispersion correction	-0.019154011	Eh

Report data

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