cyflufenamid_CONF130_water

Title:	cyflufenamid_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402217
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_CONF130_water
F	1.141201	1.254451	1.604451
F	1.831454	-3.101759	-1.450764
F	1.253517	-1.405476	-2.642064
F	3.266156	-2.150698	-2.729253
F	3.726909	1.667176	2.127978
O	-1.611152	-1.725145	-0.152991
O	0.988150	1.903878	-1.628253
N	-0.271922	-1.630665	0.109848
N	-0.582728	0.507320	-0.766096
C	-2.436817	-2.520731	1.989583
C	-3.581260	-1.631997	2.369066
C	-3.652477	-3.101688	2.644160
C	-2.198354	-2.820392	0.541890
C	0.202857	-0.509183	-0.270216
C	1.655967	-0.305697	-0.066804
C	2.637919	-0.981927	-0.792483
C	2.058179	0.580012	0.912298
C	-0.168984	1.677106	-1.336137
C	-1.291812	2.655817	-1.610503
C	3.980526	-0.775796	-0.510835
C	2.246843	-1.912973	-1.900938
C	-2.351598	2.660595	-0.543375
C	3.396524	0.794041	1.180696
C	4.365426	0.113258	0.479863
C	-3.576525	2.031525	-0.744569
C	-2.086600	3.241507	0.695977
C	-4.518586	1.974210	0.275525
C	-3.029089	3.193490	1.711538
C	-4.246511	2.554705	1.505534
H	-1.544822	-2.453080	2.603163
H	-4.199223	-1.230641	1.574141
H	-3.445314	-0.960565	3.206875
H	-4.317101	-3.701237	2.033736
H	-3.564411	-3.440604	3.667847
H	-3.145282	-2.996235	0.027728
H	-1.577279	-3.711065	0.414247
H	-1.577884	0.387300	-0.623061
H	-1.725168	2.389684	-2.579212
H	-0.840494	3.641525	-1.723953
H	4.750465	-1.293997	-1.063402
H	5.411302	0.281092	0.698037
H	-3.792678	1.575932	-1.703791
H	-1.134610	3.731066	0.866085
H	-5.464842	1.477263	0.105819
H	-2.812487	3.650332	2.668422
H	-4.979277	2.512505	2.300765

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	1.332213
F2	C21	1.337317
F3	C21	1.339223
F4	C21	1.334773
F5	C23	1.329986
O6	C13	1.423809
O6	N8	1.368045
O7	C18	1.214791
N8	C14	1.275769
N9	C18	1.365478
N9	C14	1.377069
N9	H37	1.012521
C10	H30	1.084764
C10	C11	1.497867
C10	C12	1.497936
C10	C13	1.497490
C11	H32	1.082232
C11	C12	1.496910
C11	H31	1.083915
C12	H33	1.083421
C12	H34	1.081922
C13	H36	1.093309
C13	H35	1.091767
C14	C15	1.481321
C15	C16	1.395753
C15	C17	1.380180
C16	C20	1.387231
C16	C21	1.499486
C17	C23	1.381670
C18	C19	1.514561
C19	H39	1.090036
C19	C22	1.503972
C19	H38	1.094085
C20	C24	1.385658
C20	H40	1.080124
C22	C25	1.391637
C22	C26	1.394158
C23	C24	1.376010
C24	H41	1.081492
C25	C27	1.389732
C25	H42	1.083695
C26	C28	1.386346
C26	H43	1.083923
C27	C29	1.387055
C27	H44	1.082200
C28	H45	1.082242
C28	C29	1.390180
C29	H46	1.082183

Solvation input


CPCM Dielectric	-0.03538686Eh
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	-1531.65906294	Eh
Nuclear Repulsion	2947.33970535	Eh
Electronic Energy	-4478.99876829	Eh
One Electron Energy	-7965.09121475	Eh
Two Electron Energy	3486.09244646	Eh
Potential Energy	-3057.46487914	Eh
Kinetic Energy	1525.80581620	Eh
Virial Ratio	2.00383617
Dispersion correction	-0.024317468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.42562	41.06458	-1.36103
y	3.35193	-3.35447	-0.00254
z	14.68315	-13.95496	0.72819
μ [Debye]			3.92350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65906294	Eh
Final Single Point Energy	-1531.6833804
CPCM Dielectric	-0.03538686	Eh
Nuclear Repulsion	2947.33970535	Eh
Dispersion correction	-0.024317468	Eh

Report data

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