cyflufenamid_CONF94_water

Title:	cyflufenamid_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402097
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_CONF94_water
F	2.265545	0.172672	2.326995
F	1.284590	-0.539889	-3.467532
F	0.334677	-1.943571	-2.150474
F	-0.200730	0.134443	-2.070526
F	4.839497	0.077868	1.602951
O	-1.592658	-1.352126	1.346900
O	0.953320	2.439911	0.021540
N	-0.303819	-1.408480	0.896752
N	-0.535312	0.917760	0.822948
C	-1.542868	-3.144028	2.999260
C	-1.539057	-4.622805	3.243209
C	-0.247113	-3.893128	3.059479
C	-2.072355	-2.648360	1.690180
C	0.167097	-0.252791	0.638169
C	1.562614	-0.239574	0.133201
C	1.905427	-0.470119	-1.200247
C	2.574103	-0.053407	1.051288
C	-0.159846	2.172631	0.425465
C	-1.273094	3.190564	0.523519
C	3.239779	-0.509699	-1.577036
C	0.833071	-0.704186	-2.223385
C	-2.380294	2.854118	-0.443813
C	3.903544	-0.097585	0.673808
C	4.244805	-0.324474	-0.639592
C	-2.161581	2.956951	-1.816511
C	-3.614555	2.400720	0.010014
C	-3.159883	2.614508	-2.715977
C	-4.615909	2.058445	-0.890060
C	-4.390729	2.163632	-2.254705
H	-1.782806	-2.520244	3.853903
H	-1.875921	-5.267701	2.440417
H	-1.799186	-4.972792	4.233191
H	0.293744	-4.046980	2.134640
H	0.383903	-3.741649	3.925610
H	-3.155712	-2.526672	1.735657
H	-1.848789	-3.354653	0.884462
H	-1.485012	0.810923	1.156749
H	-0.851055	4.171355	0.309079
H	-1.658952	3.209897	1.545119
H	3.525316	-0.688244	-2.603411
H	5.285722	-0.357222	-0.931601
H	-1.205787	3.311230	-2.184111
H	-3.794685	2.317077	1.075248
H	-2.978051	2.700553	-3.779332
H	-5.572237	1.710350	-0.522166
H	-5.169741	1.896786	-2.956692

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	1.331821
F2	C21	1.333703
F3	C21	1.337830
F4	C21	1.339929
F5	C23	1.330450
O6	C13	1.424139
O6	N8	1.366351
O7	C18	1.213974
N8	C14	1.274458
N9	C14	1.377574
N9	C18	1.368820
N9	H37	1.012308
C10	H30	1.084938
C10	C11	1.498769
C10	C13	1.496574
C10	C12	1.497918
C11	H32	1.081768
C11	H31	1.083440
C11	C12	1.495093
C12	H33	1.082370
C12	H34	1.082271
C13	H35	1.091118
C13	H36	1.094538
C14	C15	1.484128
C15	C17	1.378641
C15	C16	1.395978
C16	C20	1.387095
C16	C21	1.500515
C17	C23	1.382699
C18	C19	1.511662
C19	H38	1.089060
C19	C22	1.508250
C19	H39	1.092212
C20	C24	1.386790
C20	H40	1.080211
C22	C26	1.391017
C22	C25	1.393811
C23	C24	1.375848
C24	H41	1.081596
C25	H42	1.083598
C25	C27	1.386691
C26	C28	1.389243
C26	H43	1.083590
C27	H44	1.082216
C27	C29	1.389620
C28	C29	1.387093
C28	H45	1.082164
C29	H46	1.082059

Solvation input


CPCM Dielectric	-0.03623601Eh
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	-1531.65889614	Eh
Nuclear Repulsion	2943.84073980	Eh
Electronic Energy	-4475.49963595	Eh
One Electron Energy	-7958.40074006	Eh
Two Electron Energy	3482.90110411	Eh
Potential Energy	-3057.45890742	Eh
Kinetic Energy	1525.80001127	Eh
Virial Ratio	2.00383988
Dispersion correction	-0.023588912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.44604	29.21181	-1.23423
y	-5.06577	4.84487	-0.22090
z	13.37790	-13.01533	0.36257
μ [Debye]			3.31758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65889614	Eh
Final Single Point Energy	-1531.68248506
CPCM Dielectric	-0.03623601	Eh
Nuclear Repulsion	2943.8407398	Eh
Dispersion correction	-0.023588912	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License