cyflufenamid_CONF14_octanol

Title:	cyflufenamid_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402347
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_CONF14_octanol
F	2.782746	0.820313	2.199398
F	-0.199590	-0.248597	-1.720635
F	1.102953	-1.285399	-3.077768
F	0.354501	-2.290547	-1.335390
F	5.244394	0.593887	1.172274
O	-1.026451	-1.019637	2.211335
O	1.021504	2.464963	-0.300883
N	0.168017	-1.141346	1.557815
N	-0.245060	1.086451	0.990476
C	-1.961465	-3.130863	1.446789
C	-3.096586	-4.085690	1.652174
C	-3.295221	-2.853843	0.825143
C	-1.504153	-2.300725	2.606806
C	0.511595	-0.063184	0.974824
C	1.824687	-0.117523	0.281477
C	2.003534	-0.643198	-0.999442
C	2.935192	0.302196	0.982038
C	-0.010589	2.241487	0.291549
C	-1.187724	3.193058	0.312857
C	3.277197	-0.742544	-1.538585
C	0.817603	-1.117483	-1.785331
C	-2.351740	2.586267	-0.430208
C	4.204795	0.193485	0.445686
C	4.384214	-0.326739	-0.815209
C	-2.304634	2.468490	-1.818017
C	-3.456441	2.085091	0.250727
C	-3.342275	1.861257	-2.508854
C	-4.496385	1.476117	-0.439792
C	-4.440856	1.360925	-1.821224
H	-1.173956	-3.458636	0.777119
H	-3.559365	-4.121371	2.631379
H	-3.049499	-5.043436	1.150207
H	-3.894779	-2.052709	1.241250
H	-3.387919	-2.965669	-0.247628
H	-0.730118	-2.817449	3.182539
H	-2.336091	-2.087414	3.281106
H	-1.133568	1.007195	1.467995
H	-0.874463	4.129848	-0.146841
H	-1.466466	3.405989	1.347928
H	3.432878	-1.147964	-2.527917
H	5.379472	-0.408868	-1.231092
H	-1.449438	2.853734	-2.361290
H	-3.507441	2.171958	1.330145
H	-3.292380	1.776592	-3.586941
H	-5.350173	1.092270	0.103994
H	-5.250004	0.886038	-2.361044

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	1.331785
F2	C21	1.339339
F3	C21	1.334172
F4	C21	1.339026
F5	C23	1.330044
O6	N8	1.366988
O6	C13	1.423300
O7	C18	1.210840
N8	C14	1.272933
N9	H37	1.011806
N9	C14	1.376384
N9	C18	1.370250
C10	C13	1.497966
C10	C11	1.497457
C10	C12	1.497361
C10	H30	1.084465
C11	H31	1.083642
C11	C12	1.496958
C11	H32	1.082343
C12	H33	1.083711
C12	H34	1.082560
C13	H36	1.091926
C13	H35	1.094350
C14	C15	1.485898
C15	C17	1.378467
C15	C16	1.396092
C16	C20	1.386637
C16	C21	1.499667
C17	C23	1.382528
C18	C19	1.513799
C19	C22	1.508401
C19	H39	1.092890
C19	H38	1.089509
C20	H40	1.080453
C20	C24	1.386237
C22	C26	1.391120
C22	C25	1.393594
C23	C24	1.375747
C24	H41	1.081777
C25	H42	1.083937
C25	C27	1.386610
C26	C28	1.388938
C26	H43	1.084108
C27	H44	1.082557
C27	C29	1.389261
C28	H45	1.082587
C28	C29	1.387338
C29	H46	1.082425

Solvation input


CPCM Dielectric	-0.03077161Eh
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	-1531.67091818	Eh
Nuclear Repulsion	2978.71196175	Eh
Electronic Energy	-4510.38287993	Eh
One Electron Energy	-8027.86234437	Eh
Two Electron Energy	3517.47946444	Eh
Potential Energy	-3057.46932677	Eh
Kinetic Energy	1525.79840860	Eh
Virial Ratio	2.00384881
Dispersion correction	-0.024611014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.43756	37.19699	-1.24058
y	-4.06217	3.79530	-0.26687
z	6.60009	-6.42893	0.17116
μ [Debye]			3.25464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67091818	Eh
Final Single Point Energy	-1531.69552919
CPCM Dielectric	-0.03077161	Eh
Nuclear Repulsion	2978.71196175	Eh
Dispersion correction	-0.024611014	Eh

Report data

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