cyflufenamid_CONF44_gas

Title:	cyflufenamid_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402377
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF44_gas
F	2.530855	1.018633	2.135257
F	1.473574	-1.614973	-3.036982
F	0.673046	-2.642070	-1.330770
F	-0.034981	-0.673505	-1.831103
F	5.102234	0.802305	1.368195
O	-1.299858	-0.741404	1.918164
O	1.221108	2.329275	-0.657946
N	-0.053481	-1.026397	1.425797
N	-0.274589	1.131462	0.572179
C	-2.627834	-2.626367	1.156108
C	-1.852370	-3.628441	0.362485
C	-2.929769	-4.088920	1.290724
C	-1.982003	-1.919064	2.308402
C	0.423895	-0.038756	0.781202
C	1.808941	-0.184182	0.266090
C	2.130860	-0.844216	-0.918228
C	2.828474	0.361624	1.019900
C	0.117780	2.201985	-0.190119
C	-0.967467	3.256238	-0.366888
C	3.457125	-0.959519	-1.308349
C	1.057084	-1.443599	-1.778320
C	-2.368540	2.714244	-0.428631
C	4.148668	0.254193	0.623292
C	4.469074	-0.412931	-0.538275
C	-3.292073	2.978181	0.576524
C	-2.751605	1.898289	-1.492184
C	-4.572333	2.442300	0.522713
C	-4.026834	1.362688	-1.548471
C	-4.942012	1.633543	-0.539299
H	-3.355367	-2.030680	0.613801
H	-0.824435	-3.806399	0.646971
H	-2.031462	-3.682406	-0.702569
H	-2.634524	-4.590022	2.204803
H	-3.855649	-4.459411	0.871743
H	-1.295950	-2.587164	2.839629
H	-2.737589	-1.578276	3.019609
H	-1.231279	1.107979	0.897101
H	-0.719950	3.809335	-1.273654
H	-0.870390	3.966148	0.460149
H	3.718911	-1.468846	-2.223855
H	5.504297	-0.493320	-0.839682
H	-3.009665	3.609578	1.410742
H	-2.041043	1.676208	-2.279755
H	-5.279761	2.659675	1.311961
H	-4.307711	0.730410	-2.380340
H	-5.938998	1.215553	-0.583396

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	1.328254
F2	C21	1.336811
F3	C21	1.335709
F4	C21	1.337324
F5	C23	1.328381
O6	C13	1.415800
O6	N8	1.370074
O7	C18	1.205155
N8	C14	1.272331
N9	C18	1.371521
N9	C14	1.378761
N9	H37	1.010634
C10	C12	1.499449
C10	C11	1.495103
C10	H30	1.085470
C10	C13	1.498385
C11	C12	1.494810
C11	H32	1.081354
C11	H31	1.081319
C12	H33	1.083427
C12	H34	1.081694
C13	H35	1.095093
C13	H36	1.092182
C14	C15	1.484871
C15	C17	1.380428
C15	C16	1.393516
C16	C20	1.387252
C16	C21	1.500671
C17	C23	1.382661
C18	C19	1.523305
C19	H39	1.094252
C19	H38	1.090599
C19	C22	1.503521
C20	C24	1.384129
C20	H40	1.079860
C22	C25	1.390292
C22	C26	1.394154
C23	C24	1.377299
C24	H41	1.081201
C25	H42	1.083668
C25	C27	1.388931
C26	C28	1.384285
C26	H43	1.083737
C27	H44	1.081951
C27	C29	1.385143
C28	H45	1.081977
C28	C29	1.389007
C29	H46	1.081962

Total SCF energy

	Value	Units
Total Energy	-1531.64674277	Eh
Nuclear Repulsion	2977.52153280	Eh
Electronic Energy	-4509.16827557	Eh
One Electron Energy	-8024.30114157	Eh
Two Electron Energy	3515.13286600	Eh
Potential Energy	-3057.49242909	Eh
Kinetic Energy	1525.84568632	Eh
Virial Ratio	2.00380186
Dispersion correction	-0.025078188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.18381	37.02889	-1.15492
y	-2.57735	2.55868	-0.01867
z	6.31340	-6.35567	-0.04226
μ [Debye]			2.93793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64674277	Eh
Final Single Point Energy	-1531.67182096
Nuclear Repulsion	2977.5215328	Eh
Dispersion correction	-0.025078188	Eh

Report data

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