flutolanil_CONF50_water

Title:	flutolanil_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422424
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_CONF50_water
F	-2.029143	-1.493612	-1.361123
F	-3.699717	-2.102913	-0.146068
F	-4.036215	-1.150481	-2.037831
O	4.832228	0.233568	-0.407295
O	-1.293090	-1.369124	1.512534
N	0.137122	0.116093	0.531615
C	4.742777	1.503300	-1.066735
C	-2.200210	0.596763	0.549962
C	1.392380	-0.486079	0.688959
C	3.748002	-0.328941	0.163043
C	-3.252368	0.207961	-0.283785
C	2.460207	0.184746	0.084275
C	-1.078696	-0.333824	0.907089
C	4.691633	2.634214	-0.055908
C	5.958722	1.599780	-1.963966
C	1.611144	-1.670469	1.384441
C	3.972037	-1.521270	0.855850
C	-2.227056	1.853300	1.141253
C	-4.314005	1.074464	-0.503783
C	2.907895	-2.167773	1.451036
C	-3.253756	-1.134228	-0.954436
C	-3.297526	2.710141	0.929321
C	-4.341379	2.318849	0.108859
H	3.847714	1.523619	-1.697420
H	2.254944	1.104614	-0.447889
H	0.141924	0.977016	0.003551
H	5.594909	2.647825	0.556094
H	4.624602	3.589863	-0.576210
H	3.831257	2.566687	0.610325
H	5.934633	2.539856	-2.514582
H	5.981557	0.789367	-2.692750
H	6.883941	1.573953	-1.386007
H	0.810305	-2.205556	1.864608
H	4.972892	-1.927938	0.917846
H	-1.418200	2.159894	1.791691
H	-5.131108	0.794071	-1.153508
H	3.084792	-3.090512	1.987657
H	-3.311240	3.680381	1.406287
H	-5.178302	2.980461	-0.065274

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	1.339488
F2	C21	1.338167
F3	C21	1.336507
O4	C10	1.348053
O4	C7	1.433556
O5	C13	1.218349
N6	C9	1.401086
N6	C13	1.349674
N6	H26	1.009982
C7	C14	1.517680
C7	C15	1.514217
C7	H24	1.095132
C8	C18	1.388968
C8	C13	1.500442
C8	C11	1.397619
C9	C12	1.398536
C9	C16	1.390803
C10	C17	1.397076
C10	C12	1.388703
C11	C21	1.500415
C11	C19	1.387912
C12	H25	1.082353
C14	H27	1.091164
C14	H28	1.090171
C14	H29	1.090263
C15	H32	1.091208
C15	H30	1.089725
C15	H31	1.090145
C16	C20	1.390435
C16	H33	1.076207
C17	H34	1.082097
C17	C20	1.380076
C18	H35	1.082274
C18	C22	1.387443
C19	C23	1.387290
C19	H36	1.080935
C20	H37	1.081990
C22	C23	1.384159
C22	H38	1.081226
C23	H39	1.080968

Solvation input


CPCM Dielectric	-0.03820959Eh
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	-1162.34451399	Eh
Nuclear Repulsion	1908.72918602	Eh
Electronic Energy	-3071.07370002	Eh
One Electron Energy	-5383.83154049	Eh
Two Electron Energy	2312.75784048	Eh
Potential Energy	-2320.08463059	Eh
Kinetic Energy	1157.74011660	Eh
Virial Ratio	2.00397706
Dispersion correction	-0.016740988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.12134	-39.80304	0.31829
y	22.95465	-19.14303	3.81161
z	2.08419	-2.92924	-0.84506
μ [Debye]			9.95653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34451399	Eh
Final Single Point Energy	-1162.36125498
CPCM Dielectric	-0.03820959	Eh
Nuclear Repulsion	1908.72918602	Eh
Dispersion correction	-0.016740988	Eh

Report data

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