flutolanil_CONF29_water

Title:	flutolanil_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422432
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF29_water
F	-2.434645	-2.111148	-0.521582
F	-1.811979	-1.380299	1.404393
F	-3.784775	-2.186136	1.144830
O	4.176092	0.498003	0.721771
O	-0.456328	1.510154	1.121186
N	-0.359713	0.204216	-0.746271
C	5.580480	0.227982	0.621845
C	-2.486775	1.004774	0.019326
C	0.995933	-0.142595	-0.835736
C	3.308437	-0.045848	-0.157142
C	-3.360168	-0.069744	0.204989
C	1.982507	0.369364	-0.003875
C	-0.998152	0.919157	0.203752
C	6.208134	1.030845	-0.503253
C	6.176607	0.581474	1.968491
C	1.334272	-1.059426	-1.835110
C	3.649641	-0.962435	-1.146647
C	-3.004658	2.258097	-0.284639
C	-4.729150	0.118493	0.057082
C	2.648998	-1.454587	-1.975642
C	-2.850427	-1.434827	0.560501
C	-4.369985	2.439206	-0.438137
C	-5.232064	1.367903	-0.268871
H	5.732518	-0.842010	0.447210
H	1.754151	1.086899	0.767782
H	-0.936888	-0.169410	-1.485401
H	5.776385	0.800379	-1.477381
H	6.094686	2.101606	-0.326176
H	7.274466	0.811498	-0.560914
H	7.247103	0.378514	1.959434
H	5.734043	-0.010670	2.769792
H	6.039127	1.638712	2.201178
H	0.572144	-1.460668	-2.491469
H	4.664792	-1.302802	-1.291336
H	-2.334011	3.097383	-0.413583
H	-5.417990	-0.701689	0.202675
H	2.909161	-2.165408	-2.748464
H	-4.757452	3.418240	-0.684337
H	-6.299124	1.501117	-0.380314

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	1.342084
F2	C21	1.339217
F3	C21	1.333759
O4	C7	1.433598
O4	C10	1.349477
O5	C13	1.218415
N6	C9	1.402162
N6	C13	1.349551
N6	H26	1.009475
C7	H24	1.094758
C7	C14	1.518020
C7	C15	1.514523
C8	C18	1.389754
C8	C13	1.502445
C8	C11	1.397095
C9	C12	1.388317
C9	C16	1.397784
C10	C12	1.397849
C10	C17	1.391284
C11	C21	1.499892
C11	C19	1.389756
C12	H25	1.078173
C14	H29	1.090184
C14	H28	1.091218
C14	H27	1.090159
C15	H30	1.089604
C15	H32	1.091236
C15	H31	1.090220
C16	C20	1.380002
C16	H33	1.082886
C17	H34	1.080424
C17	C20	1.389508
C18	C22	1.385814
C18	H35	1.082033
C19	H36	1.080924
C19	C23	1.385710
C20	H37	1.081760
C22	H38	1.081320
C22	C23	1.385468
C23	H39	1.081102

Solvation input


CPCM Dielectric	-0.03427040Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1162.34332327	Eh
Nuclear Repulsion	1917.91183495	Eh
Electronic Energy	-3080.25515822	Eh
One Electron Energy	-5402.67812617	Eh
Two Electron Energy	2322.42296795	Eh
Potential Energy	-2320.07576064	Eh
Kinetic Energy	1157.73243737	Eh
Virial Ratio	2.00398269
Dispersion correction	-0.017147681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.65028	-40.11556	-0.46529
y	13.07325	-13.15450	-0.08126
z	-5.46144	3.26574	-2.19570
μ [Debye]			5.70869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34332327	Eh
Final Single Point Energy	-1162.36047095
CPCM Dielectric	-0.0342704	Eh
Nuclear Repulsion	1917.91183495	Eh
Dispersion correction	-0.017147681	Eh

Report data

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