cyflufenamid_CONF161_water

Title:	cyflufenamid_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402209
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_CONF161_water
F	2.660102	1.039695	2.112711
F	0.074209	-0.602505	-1.859029
F	1.529702	-1.684543	-3.008438
F	0.667321	-2.579536	-1.257725
F	5.202051	0.913588	1.262087
O	-1.004818	-1.033951	2.124630
O	1.028585	2.252937	-0.654219
N	0.213700	-1.177937	1.514901
N	-0.237862	0.985293	0.746438
C	-2.638590	-2.729957	1.495077
C	-3.674441	-1.774175	0.995194
C	-2.642835	-2.323748	0.054925
C	-1.573767	-2.291368	2.466121
C	0.553402	-0.135119	0.863155
C	1.913130	-0.184141	0.266431
C	2.219695	-0.831856	-0.931058
C	2.940151	0.395857	0.980842
C	-0.013270	2.069244	-0.059237
C	-1.175071	3.035234	-0.118397
C	3.534958	-0.907193	-1.364509
C	1.126012	-1.429345	-1.763629
C	-2.498680	2.361490	-0.369510
C	4.249065	0.330646	0.540086
C	4.556155	-0.329217	-0.627343
C	-3.530429	2.436568	0.560329
C	-2.701341	1.639197	-1.545124
C	-4.747693	1.811602	0.317556
C	-3.911882	1.008263	-1.784897
C	-4.941015	1.096116	-0.854451
H	-2.984498	-3.736984	1.704561
H	-3.585913	-0.731506	1.277347
H	-4.695246	-2.122906	0.905760
H	-1.887390	-1.640151	-0.306064
H	-2.953602	-3.059532	-0.675501
H	-0.782755	-3.041015	2.537079
H	-2.007127	-2.172332	3.461845
H	-1.147702	0.920920	1.186045
H	-0.953863	3.761016	-0.901079
H	-1.204395	3.583196	0.827798
H	3.789895	-1.411376	-2.285101
H	5.582236	-0.385483	-0.964399
H	-3.382706	2.991013	1.479263
H	-1.906842	1.573870	-2.279906
H	-5.542447	1.882303	1.048735
H	-4.054748	0.450529	-2.701242
H	-5.887183	0.606096	-1.043083

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	1.331947
F2	C21	1.341289
F3	C21	1.333282
F4	C21	1.337638
F5	C23	1.330146
O6	N8	1.370141
O6	C13	1.421765
O7	C18	1.213758
N8	C14	1.275790
N9	H37	1.012525
N9	C14	1.376606
N9	C18	1.369125
C10	C11	1.495456
C10	C13	1.506365
C10	H30	1.085191
C10	C12	1.496349
C11	H31	1.083792
C11	H32	1.082430
C11	C12	1.500116
C12	H34	1.082348
C12	H33	1.080886
C13	H36	1.092445
C13	H35	1.092111
C14	C15	1.485713
C15	C17	1.378968
C15	C16	1.395527
C16	C20	1.386893
C16	C21	1.498770
C17	C23	1.382669
C18	C19	1.512091
C19	H39	1.093804
C19	C22	1.506297
C19	H38	1.090084
C20	C24	1.385754
C20	H40	1.080131
C22	C26	1.394578
C22	C25	1.390950
C23	C24	1.375723
C24	H41	1.081487
C25	H42	1.083361
C25	C27	1.389695
C26	H43	1.084159
C26	C28	1.385994
C27	H44	1.082245
C27	C29	1.386685
C28	C29	1.390166
C28	H45	1.082204
C29	H46	1.082098

Solvation input


CPCM Dielectric	-0.03447344Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1531.65588954	Eh
Nuclear Repulsion	3015.67122717	Eh
Electronic Energy	-4547.32711671	Eh
One Electron Energy	-8101.60361424	Eh
Two Electron Energy	3554.27649753	Eh
Potential Energy	-3057.44246347	Eh
Kinetic Energy	1525.78657393	Eh
Virial Ratio	2.00384675
Dispersion correction	-0.028004736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.99981	39.70036	-1.29944
y	0.39781	-0.61948	-0.22167
z	5.77087	-5.53706	0.23381
μ [Debye]			3.40293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65588954	Eh
Final Single Point Energy	-1531.68389427
CPCM Dielectric	-0.03447344	Eh
Nuclear Repulsion	3015.67122717	Eh
Dispersion correction	-0.028004736	Eh

Report data

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