cyflufenamid_CONF56_octanol

Title:	cyflufenamid_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402242
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF56_octanol
F	1.784885	0.928930	2.026080
F	1.058501	-2.835579	-1.735361
F	0.493683	-0.894941	-2.485760
F	2.292259	-1.838960	-3.177522
F	4.454352	0.823488	1.997518
O	-1.757476	-1.231615	0.562123
O	1.069901	2.190737	-0.965684
N	-0.408630	-1.363466	0.426182
N	-0.491920	0.954111	0.118669
C	-1.975731	-2.928748	2.305112
C	-2.117367	-4.386850	2.625087
C	-0.757608	-3.775098	2.511874
C	-2.351080	-2.472440	0.928660
C	0.166528	-0.256937	0.175964
C	1.642484	-0.314582	0.043809
C	2.308033	-0.981974	-0.986939
C	2.397995	0.282645	1.034173
C	-0.001007	2.119501	-0.401152
C	-0.883603	3.327652	-0.166651
C	3.694539	-1.044005	-0.994232
C	1.536017	-1.638086	-2.094533
C	-2.357581	3.083583	-0.351947
C	3.778526	0.226905	1.018585
C	4.435444	-0.439579	0.008894
C	-2.881869	2.921668	-1.634057
C	-3.218970	3.010194	0.739420
C	-4.237589	2.697876	-1.819167
C	-4.578032	2.783707	0.555836
C	-5.090678	2.629488	-0.723714
H	-2.229852	-2.235934	3.101629
H	-2.444075	-5.049693	1.832006
H	-2.484679	-4.657091	3.606684
H	-0.159973	-4.021509	1.643194
H	-0.184777	-3.624536	3.418334
H	-3.423210	-2.277812	0.863893
H	-2.106030	-3.238407	0.184515
H	-1.434428	0.963872	0.486809
H	-0.535257	4.117253	-0.832713
H	-0.686128	3.664343	0.856144
H	4.224596	-1.556660	-1.784175
H	5.516365	-0.483619	-0.000397
H	-2.224024	2.977667	-2.494100
H	-2.826026	3.137561	1.741727
H	-4.631234	2.580046	-2.820953
H	-5.235248	2.734126	1.414909
H	-6.150015	2.459071	-0.869389

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	C17	1.333217
F2	C21	1.338288
F3	C21	1.338575
F4	C21	1.336083
F5	C23	1.330775
O6	C13	1.423503
O6	N8	1.362076
O7	C18	1.212689
N8	C14	1.271936
N9	C14	1.379664
N9	C18	1.367239
N9	H37	1.011901
C10	C11	1.499502
C10	C12	1.497626
C10	H30	1.085821
C10	C13	1.497907
C11	H31	1.084009
C11	C12	1.495327
C11	H32	1.082350
C12	H33	1.082816
C12	H34	1.082808
C13	H36	1.095676
C13	H35	1.091576
C14	C15	1.482981
C15	C17	1.381412
C15	C16	1.396714
C16	C20	1.387912
C16	C21	1.501085
C17	C23	1.381744
C18	C19	1.514462
C19	H39	1.094745
C19	C22	1.505495
C19	H38	1.090162
C20	C24	1.385833
C20	H40	1.080641
C22	C26	1.392285
C22	C25	1.394597
C23	C24	1.376669
C24	H41	1.081858
C25	C27	1.386479
C25	H42	1.084237
C26	H43	1.084088
C26	C28	1.389982
C27	C29	1.390128
C27	H44	1.082781
C28	H45	1.082773
C28	C29	1.387025
C29	H46	1.082801

Solvation input


CPCM Dielectric	-0.02929219Eh
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	-1531.67081400	Eh
Nuclear Repulsion	2916.77145136	Eh
Electronic Energy	-4448.44226536	Eh
One Electron Energy	-7903.93491575	Eh
Two Electron Energy	3455.49265039	Eh
Potential Energy	-3057.44715408	Eh
Kinetic Energy	1525.77634007	Eh
Virial Ratio	2.00386326
Dispersion correction	-0.022952639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.10706	33.97131	-1.13575
y	-0.42880	0.47814	0.04934
z	13.36079	-12.48052	0.88027
μ [Debye]			3.65458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.670814	Eh
Final Single Point Energy	-1531.69376664
CPCM Dielectric	-0.02929219	Eh
Nuclear Repulsion	2916.77145136	Eh
Dispersion correction	-0.022952639	Eh

Report data

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