cyflufenamid_CONF3_gas

Title:	cyflufenamid_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402389
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_CONF3_gas
F	2.539953	1.076745	-2.223267
F	0.854038	-2.688069	1.213151
F	1.659186	-1.674104	2.925237
F	0.097509	-0.753965	1.772028
F	5.128655	0.906257	-1.520195
O	-1.249265	-0.873485	-1.885902
O	1.210131	2.290856	0.653584
N	0.036607	-1.073276	-1.457803
N	-0.262112	1.069975	-0.580806
C	-2.173948	-2.872448	-0.865625
C	-3.277938	-2.400809	0.026475
C	-3.442838	-3.662577	-0.761421
C	-1.879205	-2.119459	-2.128383
C	0.483901	-0.063459	-0.827508
C	1.886577	-0.162342	-0.351100
C	2.250750	-0.836554	0.813581
C	2.874726	0.416718	-1.120298
C	0.101557	2.131988	0.208479
C	-1.016484	3.139756	0.445979
C	3.587083	-0.922132	1.174184
C	1.211982	-1.487857	1.679785
C	-2.405884	2.566398	0.459850
C	4.206164	0.332740	-0.755888
C	4.568202	-0.338792	0.390357
C	-3.319665	2.865314	-0.544620
C	-2.790557	1.692070	1.475483
C	-4.590869	2.306578	-0.537938
C	-4.057404	1.133890	1.485107
C	-4.962092	1.439060	0.476266
H	-1.303179	-3.290579	-0.374280
H	-3.841012	-1.526001	-0.276009
H	-3.131178	-2.476034	1.095749
H	-4.124310	-3.653138	-1.603646
H	-3.411706	-4.609172	-0.238632
H	-2.804870	-1.864476	-2.649182
H	-1.262427	-2.717348	-2.805775
H	-1.228076	1.005291	-0.871627
H	-0.930060	3.905760	-0.330570
H	-0.787927	3.637940	1.389062
H	3.882583	-1.438773	2.075307
H	5.611289	-0.398578	0.668645
H	-3.036596	3.543635	-1.340837
H	-2.088589	1.443575	2.262859
H	-5.289892	2.552202	-1.326397
H	-4.340255	0.456045	2.279661
H	-5.951986	1.002423	0.484235

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	1.328250
F2	C21	1.336555
F3	C21	1.336350
F4	C21	1.337593
F5	C23	1.328185
O6	C13	1.417065
O6	N8	1.369909
O7	C18	1.205112
N8	C14	1.271642
N9	H37	1.010865
N9	C14	1.379156
N9	C18	1.372260
C10	C12	1.498414
C10	C13	1.499474
C10	C11	1.495687
C10	H30	1.083740
C11	C12	1.496673
C11	H32	1.081917
C11	H31	1.083438
C12	H34	1.081813
C12	H33	1.083437
C13	H36	1.093959
C13	H35	1.092293
C14	C15	1.484669
C15	C16	1.394154
C15	C17	1.379643
C16	C20	1.386775
C16	C21	1.501181
C17	C23	1.382958
C18	C19	1.523817
C19	H38	1.094194
C19	H39	1.090794
C19	C22	1.503118
C20	H40	1.079936
C20	C24	1.384653
C22	C25	1.390434
C22	C26	1.394250
C23	C24	1.376918
C24	H41	1.081226
C25	H42	1.083609
C25	C27	1.388593
C26	C28	1.384398
C26	H43	1.083730
C27	C29	1.385281
C27	H44	1.081957
C28	C29	1.389010
C28	H45	1.082033
C29	H46	1.081945

Total SCF energy

	Value	Units
Total Energy	-1531.64721799	Eh
Nuclear Repulsion	2986.86458785	Eh
Electronic Energy	-4518.51180583	Eh
One Electron Energy	-8042.87488429	Eh
Two Electron Energy	3524.36307845	Eh
Potential Energy	-3057.48588098	Eh
Kinetic Energy	1525.83866299	Eh
Virial Ratio	2.00380680
Dispersion correction	-0.025906984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.57273	40.41894	-1.15379
y	-1.13532	1.08649	-0.04883
z	-3.50885	3.64645	0.13760
μ [Debye]			2.95610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64721799	Eh
Final Single Point Energy	-1531.67312497
Nuclear Repulsion	2986.86458785	Eh
Dispersion correction	-0.025906984	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License