ethalfluralin_CONF4_octanol

Title:	ethalfluralin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378424
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H14F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethalfluralin_CONF4_octanol
F	3.934132	1.063956	1.070125
F	3.966177	0.524308	-1.007761
F	4.117355	-1.002691	0.500145
O	0.001098	-3.595984	0.194774
O	-0.448004	3.259618	0.440400
O	-1.279627	-2.695657	-1.258811
O	-1.816702	2.050818	1.544521
N	-2.174297	-0.384007	0.172284
N	-0.462958	-2.636639	-0.373298
N	-0.873076	2.189482	0.804559
C	-0.821354	-0.232758	0.186592
C	-3.069276	0.496144	-0.568783
C	-2.847190	-1.377889	1.008939
C	0.051155	-1.324609	-0.000637
C	-0.155054	0.996648	0.382832
C	2.021417	0.007484	0.204588
C	1.426558	-1.232664	0.049618
C	1.222032	1.126870	0.347832
C	-2.446255	1.202738	-1.739871
C	-2.168360	-1.635020	2.341653
C	3.511679	0.147101	0.194096
C	-1.808449	0.357599	-2.801371
C	-2.555486	2.524481	-1.852310
H	-3.570246	1.210536	0.091385
H	-3.855633	-0.156160	-0.965933
H	-3.834195	-0.961687	1.217535
H	-3.029690	-2.313790	0.471989
H	2.024334	-2.123419	-0.091082
H	1.666325	2.101920	0.497885
H	-1.204085	-2.136629	2.265696
H	-2.024121	-0.705340	2.893133
H	-2.809693	-2.282340	2.940180
H	-0.851333	-0.061852	-2.482705
H	-2.450213	-0.484242	-3.071966
H	-1.618975	0.943118	-3.701049
H	-3.034957	3.126990	-1.090014
H	-2.189034	3.051453	-2.724955

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.336606
F2	C21	1.339147
F3	C21	1.335115
O4	N9	1.207641
O5	N10	1.207679
O6	N9	1.206053
O7	N10	1.207146
N8	C13	1.463071
N8	C12	1.457681
N8	C11	1.361446
N9	C14	1.457605
N10	C15	1.454738
C11	C14	1.410130
C11	C15	1.412057
C12	H24	1.094143
C12	C19	1.502956
C12	H25	1.096169
C13	C20	1.517581
C13	H26	1.091291
C13	H27	1.094318
C14	C17	1.379389
C15	C18	1.383672
C16	C21	1.496825
C16	C18	1.382953
C16	C17	1.384139
C17	H28	1.081932
C18	H29	1.081959
C19	C22	1.499279
C19	C23	1.331007
C20	H31	1.090523
C20	H32	1.090214
C20	H30	1.089590
C22	H35	1.090024
C22	H34	1.092602
C22	H33	1.092501
C23	H36	1.083515
C23	H37	1.083280

Solvation input


CPCM Dielectric	-0.02299791Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1268.43693254	Eh
Nuclear Repulsion	2172.07075717	Eh
Electronic Energy	-3440.50768972	Eh
One Electron Energy	-6055.33578930	Eh
Two Electron Energy	2614.82809959	Eh
Potential Energy	-2532.15743021	Eh
Kinetic Energy	1263.72049767	Eh
Virial Ratio	2.00373218
Dispersion correction	-0.023085268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.44845	35.77457	-0.67388
y	-1.16869	0.90508	-0.26360
z	-4.11956	4.07083	-0.04873
μ [Debye]			1.84342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.43693254	Eh
Final Single Point Energy	-1268.46001781
CPCM Dielectric	-0.02299791	Eh
Nuclear Repulsion	2172.07075717	Eh
Dispersion correction	-0.023085268	Eh

Report data

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