flumorph_E_CONF2_gas

Title:	flumorph_E_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399185
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_E_CONF2_gas
F	3.000660	4.208854	0.488591
O	4.619603	-0.791116	1.610896
O	2.148042	-2.008098	-2.400678
O	-4.535564	-2.044276	0.779168
O	-5.721720	0.143129	0.142117
N	2.689548	-1.674790	-0.232536
C	2.359747	-1.529612	1.169739
C	4.098424	-1.932656	-0.460890
C	3.263053	-0.485114	1.806460
C	4.928049	-0.871150	0.242630
C	1.811517	-1.721115	-1.266800
C	-0.162614	-0.267651	-0.604715
C	0.371568	-1.433516	-0.995720
C	-1.620626	-0.127816	-0.412055
C	0.667480	0.928425	-0.340472
C	-2.376705	-1.187968	0.107359
C	-2.273308	1.047578	-0.741595
C	-3.743349	-1.081791	0.278450
C	0.466492	1.676608	0.819889
C	1.662483	1.336665	-1.227168
C	-4.396934	0.120182	-0.068747
C	-3.649489	1.167732	-0.577620
C	1.253374	2.777976	1.110844
C	2.454294	2.441909	-0.955070
C	2.240935	3.144240	0.215331
C	-3.958856	-3.277303	1.115529
C	-6.425092	1.315872	-0.172418
H	2.502365	-2.492475	1.676873
H	1.317195	-1.248301	1.293716
H	4.298353	-1.929648	-1.530095
H	4.358288	-2.926084	-0.076035
H	3.021283	0.503395	1.393258
H	3.089704	-0.450857	2.883519
H	5.989296	-1.113003	0.163634
H	4.764128	0.098763	-0.250085
H	-0.291236	-2.241255	-1.286419
H	-1.863168	-2.093506	0.402253
H	-1.718232	1.882163	-1.148315
H	-0.315004	1.388652	1.511402
H	1.812570	0.795861	-2.152689
H	-4.124277	2.097796	-0.858134
H	1.101250	3.348836	2.016956
H	3.219573	2.759975	-1.650389
H	-3.487884	-3.763254	0.254762
H	-4.768789	-3.910436	1.470590
H	-3.214981	-3.184681	1.913892
H	-6.073786	2.176948	0.405341
H	-7.466138	1.129935	0.081090
H	-6.363999	1.562085	-1.237458

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	C25	1.336135
O2	C9	1.404318
O2	C10	1.404883
O3	C11	1.217082
O4	C18	1.343391
O4	C26	1.402172
O5	C21	1.341659
O5	C27	1.403207
N6	C8	1.450370
N6	C11	1.357493
N6	C7	1.447833
C7	C9	1.520642
C7	H28	1.097556
C7	H29	1.086932
C8	H30	1.087741
C8	H31	1.096605
C8	C10	1.519873
C9	H32	1.098334
C9	H33	1.091458
C10	H34	1.091320
C10	H35	1.100168
C11	C13	1.493201
C12	C15	1.479689
C12	C13	1.340700
C12	C14	1.477319
C13	H36	1.084554
C14	C16	1.401916
C14	C17	1.384248
C15	C20	1.393887
C15	C19	1.395210
C16	C18	1.381398
C16	H37	1.081980
C17	C22	1.391114
C17	H38	1.081694
C18	C21	1.411545
C19	H39	1.082518
C19	C23	1.384503
C20	C24	1.386566
C20	H40	1.082397
C21	C22	1.383830
C22	H41	1.081264
C23	C25	1.382523
C23	H42	1.081694
C24	C25	1.381532
C24	H43	1.081798
C26	H46	1.095131
C26	H45	1.087620
C26	H44	1.094935
C27	H47	1.094839
C27	H48	1.087481
C27	H49	1.094835

Total SCF energy

	Value	Units
Total Energy	-1269.05081712	Eh
Nuclear Repulsion	2499.87929054	Eh
Electronic Energy	-3768.93010766	Eh
One Electron Energy	-6699.91381449	Eh
Two Electron Energy	2930.98370684	Eh
Potential Energy	-2532.81515817	Eh
Kinetic Energy	1263.76434105	Eh
Virial Ratio	2.00418312
Dispersion correction	-0.027051930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.67485	5.62748	-1.04737
y	-11.01856	11.20250	0.18394
z	4.39530	-3.46508	0.93022
μ [Debye]			3.59117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.05081712	Eh
Final Single Point Energy	-1269.07786905
Nuclear Repulsion	2499.87929054	Eh
Dispersion correction	-0.027051930	Eh

Report data

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