cyflufenamid_CONF9_gas

Title:	cyflufenamid_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402362
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_CONF9_gas
F	2.648448	1.152514	2.121914
F	1.583879	-1.729353	-2.919976
F	0.989562	-2.770659	-1.139506
F	0.050759	-0.905099	-1.660738
F	5.182152	1.154208	1.235621
O	-0.995474	-0.990348	2.139914
O	1.104228	2.276454	-0.592846
N	0.244355	-1.152171	1.573195
N	-0.217383	0.978348	0.732695
C	-2.093005	-2.808832	0.977188
C	-3.403481	-3.530479	0.904942
C	-3.259814	-2.173530	0.289825
C	-1.629016	-2.249109	2.288628
C	0.587701	-0.126887	0.903118
C	1.950434	-0.155872	0.316209
C	2.271466	-0.818684	-0.866469
C	2.950324	0.498056	1.005993
C	0.051043	2.079948	-0.041976
C	-1.107089	3.063510	-0.113556
C	3.581476	-0.817454	-1.323198
C	1.219758	-1.554781	-1.645710
C	-2.442259	2.406915	-0.333586
C	4.252864	0.503139	0.545165
C	4.575324	-0.158320	-0.619368
C	-3.430637	2.428189	0.643337
C	-2.693720	1.733152	-1.527251
C	-4.647856	1.792623	0.434399
C	-3.906403	1.101058	-1.738735
C	-4.888415	1.128564	-0.756880
H	-1.300953	-3.180388	0.337335
H	-3.990207	-3.620565	1.811340
H	-3.475258	-4.391555	0.254109
H	-3.745463	-1.333966	0.772890
H	-3.230682	-2.092302	-0.788352
H	-0.953780	-2.943122	2.798125
H	-2.478863	-2.057144	2.947957
H	-1.151093	0.875405	1.106107
H	-0.875885	3.764424	-0.915654
H	-1.116580	3.641532	0.815492
H	3.844948	-1.325492	-2.239014
H	5.596461	-0.150687	-0.974645
H	-3.251899	2.951344	1.575572
H	-1.930603	1.703333	-2.296306
H	-5.408339	1.822072	1.203584
H	-4.087549	0.585189	-2.672423
H	-5.836461	0.634634	-0.922939

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	1.328429
F2	C21	1.336717
F3	C21	1.337009
F4	C21	1.337487
F5	C23	1.328231
O6	N8	1.372783
O6	C13	1.417029
O7	C18	1.204687
N8	C14	1.272044
N9	C14	1.377951
N9	C18	1.373204
N9	H37	1.010865
C10	C13	1.499483
C10	C11	1.497779
C10	C12	1.495834
C10	H30	1.083887
C11	H31	1.083476
C11	C12	1.496770
C11	H32	1.081752
C12	H33	1.083547
C12	H34	1.081625
C13	H36	1.092614
C13	H35	1.094159
C14	C15	1.484029
C15	C17	1.379567
C15	C16	1.393237
C16	C20	1.387346
C16	C21	1.501714
C17	C23	1.381665
C18	C19	1.521114
C19	H38	1.089999
C19	C22	1.504064
C19	H39	1.094226
C20	H40	1.079925
C20	C24	1.384763
C22	C26	1.393566
C22	C25	1.389864
C23	C24	1.377551
C24	H41	1.081203
C25	C27	1.388964
C25	H42	1.083836
C26	H43	1.083828
C26	C28	1.383788
C27	H44	1.082057
C27	C29	1.384915
C28	C29	1.388936
C28	H45	1.081993
C29	H46	1.081820

Total SCF energy

	Value	Units
Total Energy	-1531.64646945	Eh
Nuclear Repulsion	2995.17580383	Eh
Electronic Energy	-4526.82227328	Eh
One Electron Energy	-8059.48585388	Eh
Two Electron Energy	3532.66358060	Eh
Potential Energy	-3057.49332737	Eh
Kinetic Energy	1525.84685792	Eh
Virial Ratio	2.00380091
Dispersion correction	-0.026390161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.62445	40.46604	-1.15841
y	-1.42297	1.39538	-0.02759
z	4.66848	-4.81661	-0.14814
μ [Debye]			2.96925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64646945	Eh
Final Single Point Energy	-1531.67285961
Nuclear Repulsion	2995.17580383	Eh
Dispersion correction	-0.026390161	Eh

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