flutolanil_CONF11_octanol

Title:	flutolanil_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422457
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_CONF11_octanol
F	-2.307830	0.787699	-2.497051
F	-1.653963	-1.063771	-1.609290
F	-3.647566	-0.883190	-2.382459
O	4.532511	-0.029695	0.015419
O	-0.238790	1.212572	-0.355735
N	-0.160664	-0.369007	1.290703
C	4.294687	0.770310	-1.147336
C	-2.273983	0.532259	0.657705
C	1.204337	-0.652185	1.425537
C	3.515272	-0.485968	0.769143
C	-3.174223	0.243010	-0.371478
C	2.181569	-0.127153	0.579299
C	-0.785399	0.494756	0.459096
C	5.615739	1.435595	-1.474832
C	3.790011	-0.080874	-2.299916
C	1.557988	-1.521272	2.455571
C	3.870842	-1.358009	1.798315
C	-2.760365	0.939404	1.893907
C	-4.538573	0.374810	-0.150760
C	2.888807	-1.862911	2.630292
C	-2.693031	-0.225317	-1.714487
C	-4.124241	1.077034	2.106744
C	-5.012352	0.797120	1.082864
H	3.564186	1.551847	-0.911221
H	1.893732	0.546453	-0.209813
H	-0.761843	-0.916338	1.889295
H	6.383515	0.698202	-1.717327
H	5.497110	2.089647	-2.338799
H	5.973103	2.045516	-0.644203
H	2.863948	-0.606890	-2.064881
H	4.535407	-0.824033	-2.589464
H	3.591142	0.550650	-3.166453
H	0.799098	-1.927675	3.113054
H	4.909461	-1.630056	1.936991
H	-2.068781	1.169287	2.694836
H	-5.248837	0.144642	-0.932774
H	3.163712	-2.538101	3.430133
H	-4.487051	1.403165	3.072223
H	-6.077781	0.897680	1.239755

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	1.336783
F2	C21	1.339303
F3	C21	1.337954
O4	C7	1.431282
O4	C10	1.345756
O5	C13	1.215726
N6	C9	1.400570
N6	C13	1.352017
N6	H26	1.009604
C7	C15	1.519096
C7	H24	1.095528
C7	C14	1.514938
C8	C13	1.502243
C8	C18	1.389435
C8	C11	1.397610
C9	C12	1.395263
C9	C16	1.393324
C10	C17	1.395020
C10	C12	1.394114
C11	C19	1.388358
C11	C21	1.501516
C12	H25	1.076705
C14	H27	1.091802
C14	H28	1.090090
C14	H29	1.090714
C15	H32	1.090531
C15	H31	1.091668
C15	H30	1.090654
C16	C20	1.385036
C16	H33	1.083218
C17	H34	1.082576
C17	C20	1.382572
C18	H35	1.082877
C18	C22	1.387227
C19	H36	1.081202
C19	C23	1.387314
C20	H37	1.082220
C22	H38	1.081731
C22	C23	1.383988
C23	H39	1.081603

Solvation input


CPCM Dielectric	-0.02789969Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1162.35412737	Eh
Nuclear Repulsion	1933.01968816	Eh
Electronic Energy	-3095.37381553	Eh
One Electron Energy	-5432.78258224	Eh
Two Electron Energy	2337.40876671	Eh
Potential Energy	-2320.08161826	Eh
Kinetic Energy	1157.72749089	Eh
Virial Ratio	2.00399631
Dispersion correction	-0.017009343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.53124	-32.03074	-1.49950
y	3.63187	-4.00079	-0.36892
z	8.76847	-6.87759	1.89087
μ [Debye]			6.20532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35412737	Eh
Final Single Point Energy	-1162.37113672
CPCM Dielectric	-0.02789969	Eh
Nuclear Repulsion	1933.01968816	Eh
Dispersion correction	-0.017009343	Eh

Report data

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