isoflucypram_CONF108_octanol

Title:	isoflucypram_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422367
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoflucypram_CONF108_octanol
Cl	4.124134	0.753912	-3.700529
F	-1.792376	0.715728	2.528261
F	-4.518082	-0.422356	-2.400299
F	-2.943823	-1.889962	-2.000333
O	-0.283541	-0.314299	-1.381983
N	0.207838	-1.128792	0.660381
N	-3.705558	0.751291	1.274446
N	-4.149458	0.431828	0.057027
C	-0.245209	-1.738692	1.878678
C	-1.468570	-2.598780	1.890432
C	-0.120804	-3.226067	2.023262
C	1.569747	-1.432755	0.224803
C	-0.615309	-0.518351	-0.221988
C	2.387852	-0.249164	-0.236787
C	2.785013	0.782547	0.621416
C	-1.951505	-0.084504	0.224833
C	2.375413	0.847455	2.076358
C	2.805925	-0.239994	-1.565925
C	-3.111510	-0.054625	-0.580777
C	3.582080	1.803083	0.101472
C	-2.412916	0.452283	1.401363
C	3.610022	0.775938	-2.043322
C	3.579331	0.980291	3.007371
C	1.381805	1.986085	2.302846
C	4.002333	1.815132	-1.216605
C	-3.236905	-0.556678	-1.978723
C	-4.570657	1.352970	2.264289
H	-0.043994	-1.168896	2.779678
H	-1.995588	-2.754192	0.957921
H	-2.110845	-2.538499	2.759551
H	0.195679	-3.605516	2.985980
H	0.247756	-3.789507	1.175215
H	1.548101	-2.179022	-0.573495
H	2.065584	-1.909316	1.070552
H	1.877617	-0.084548	2.345185
H	2.497082	-1.039409	-2.226704
H	3.898319	2.618419	0.740719
H	3.256245	0.950187	4.049592
H	4.292682	0.168092	2.859933
H	4.112588	1.921690	2.862781
H	0.525663	1.912012	1.632342
H	1.009358	1.979591	3.328651
H	1.848243	2.958128	2.129257
H	4.625344	2.618462	-1.586113
H	-2.583371	-0.051718	-2.687696
H	-4.615829	0.739268	3.161421
H	-4.228327	2.352944	2.522828
H	-5.564730	1.419929	1.834449

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.735261
F2	C21	1.313154
F3	C26	1.355427
F4	C26	1.365288
O5	C13	1.223640
N6	C9	1.435785
N6	C13	1.352325
N6	C12	1.461820
N7	C21	1.332830
N7	N8	1.334621
N7	C27	1.445753
N8	C19	1.311780
C9	C11	1.499555
C9	C10	1.495494
C9	H28	1.084876
C10	C11	1.492517
C10	H30	1.082367
C10	H29	1.082348
C11	H32	1.082813
C11	H31	1.082113
C12	C14	1.511042
C12	H34	1.090072
C12	H33	1.093006
C13	C16	1.474209
C14	C15	1.399527
C14	C18	1.393369
C15	C17	1.512892
C15	C20	1.395404
C16	C21	1.373049
C16	C19	1.412626
C17	C24	1.528081
C17	C23	1.527694
C17	H35	1.090274
C18	C22	1.380796
C18	H36	1.082163
C19	C26	1.490649
C20	H37	1.083244
C20	C25	1.383505
C22	C25	1.384664
C23	H38	1.091566
C23	H40	1.091559
C23	H39	1.090997
C24	H43	1.092046
C24	H42	1.091345
C24	H41	1.089973
C25	H44	1.081674
C26	H45	1.088455
C27	H47	1.088109
C27	H48	1.085093
C27	H46	1.087895

Solvation input


CPCM Dielectric	-0.03190023Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1736.01047483	Eh
Nuclear Repulsion	2804.67458224	Eh
Electronic Energy	-4540.68505707	Eh
One Electron Energy	-7959.15369526	Eh
Two Electron Energy	3418.46863819	Eh
Potential Energy	-3466.17144857	Eh
Kinetic Energy	1730.16097374	Eh
Virial Ratio	2.00338090
Dispersion correction	-0.028201427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.41474	-13.44510	-0.03036
y	1.19093	-1.07124	0.11969
z	37.07863	-32.87406	4.20457
μ [Debye]			10.69177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.01047483	Eh
Final Single Point Energy	-1736.03867626
CPCM Dielectric	-0.03190023	Eh
Nuclear Repulsion	2804.67458224	Eh
Dispersion correction	-0.028201427	Eh

Report data

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