flumorph_E_CONF3_gas

Title:	flumorph_E_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399184
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_CONF3_gas
F	2.253801	4.469645	-0.775094
O	4.946149	-2.084102	-1.277884
O	2.286296	-1.529288	2.664969
O	-4.632944	1.462019	0.180770
O	-5.612330	-0.778608	-0.613045
N	2.939091	-1.267920	0.515160
C	2.700699	-1.241854	-0.911434
C	4.339787	-1.130752	0.862694
C	3.592589	-2.269017	-1.594947
C	5.162342	-2.162388	0.109438
C	2.000744	-1.406953	1.487697
C	-0.115061	-0.424309	0.513044
C	0.563747	-1.427226	1.088001
C	-1.551771	-0.558750	0.199127
C	0.527244	0.865809	0.176996
C	-2.402952	0.546671	0.336638
C	-2.091364	-1.757139	-0.234601
C	-3.753778	0.452556	0.067025
C	1.321331	1.540946	1.102195
C	0.329801	1.445079	-1.077130
C	-4.293176	-0.778041	-0.365009
C	-3.451105	-1.866825	-0.510414
C	1.912946	2.754208	0.786611
C	0.920025	2.651660	-1.411565
C	1.701116	3.291957	-0.467708
C	-4.150966	2.719667	0.576515
C	-6.210950	-1.977733	-1.029252
H	2.910223	-0.240866	-1.304857
H	1.659607	-1.470431	-1.127272
H	4.458253	-1.256664	1.936411
H	4.676044	-0.121000	0.598316
H	3.258529	-3.278186	-1.308636
H	3.498235	-2.180466	-2.678686
H	6.226786	-1.993672	0.279552
H	4.915359	-3.165817	0.486517
H	0.022536	-2.299675	1.435940
H	-1.981531	1.482661	0.677220
H	-1.452938	-2.617778	-0.385629
H	1.463186	1.127081	2.092173
H	-0.295004	0.941953	-1.804150
H	-3.835390	-2.816981	-0.855100
H	2.518687	3.281768	1.510886
H	0.772401	3.094730	-2.387188
H	-3.713042	2.699207	1.579551
H	-5.007557	3.389579	0.585739
H	-3.404873	3.115469	-0.120334
H	-6.101873	-2.774721	-0.286709
H	-5.809045	-2.332546	-1.983979
H	-7.269886	-1.765854	-1.157098

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	1.336748
O2	C9	1.402443
O2	C10	1.406247
O3	C11	1.217569
O4	C26	1.403779
O4	C18	1.343461
O5	C27	1.403380
O5	C21	1.342270
N6	C7	1.446610
N6	C11	1.358548
N6	C8	1.449670
C7	H28	1.095746
C7	C9	1.522407
C7	H29	1.087523
C8	H31	1.096615
C8	H30	1.087546
C8	C10	1.519297
C9	H33	1.091437
C9	H32	1.100905
C10	H34	1.091075
C10	H35	1.100027
C11	C13	1.491686
C12	C13	1.340596
C12	C15	1.479827
C12	C14	1.476738
C13	H36	1.084038
C14	C17	1.383986
C14	C16	1.401918
C15	C20	1.395482
C15	C19	1.393692
C16	H37	1.081512
C16	C18	1.380681
C17	H38	1.082172
C17	C22	1.391761
C18	C21	1.411373
C19	C23	1.386220
C19	H39	1.082342
C20	H40	1.082624
C20	C24	1.384214
C21	C22	1.384080
C22	H41	1.081332
C23	H42	1.081580
C23	C25	1.381073
C24	C25	1.382371
C24	H43	1.081640
C26	H44	1.094659
C26	H45	1.087481
C26	H46	1.094949
C27	H49	1.087466
C27	H48	1.094954
C27	H47	1.094741

Total SCF energy

	Value	Units
Total Energy	-1269.05107942	Eh
Nuclear Repulsion	2476.84417497	Eh
Electronic Energy	-3745.89525439	Eh
One Electron Energy	-6653.90333552	Eh
Two Electron Energy	2908.00808113	Eh
Potential Energy	-2532.81434257	Eh
Kinetic Energy	1263.76326315	Eh
Virial Ratio	2.00418418
Dispersion correction	-0.025724061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33962	3.44980	-0.88982
y	-12.92460	12.74961	-0.17499
z	-3.21933	2.16521	-1.05412
μ [Debye]			3.53444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.05107942	Eh
Final Single Point Energy	-1269.07680348
Nuclear Repulsion	2476.84417497	Eh
Dispersion correction	-0.025724061	Eh

Report data

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