flurtamone_CONF7_gas

Title:	flurtamone_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358095
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
flurtamone_CONF7_gas
H	-5.070591	-0.023246	0.885714
C	-3.990487	-0.036476	0.933918
C	-3.225327	-0.254997	-0.206157
C	-3.905561	-0.530720	-1.512875
C	-1.842411	-0.264388	-0.136664
C	-1.189645	-0.054430	1.079792
C	-1.969140	0.138876	2.221907
H	-1.493510	0.234225	3.190970
C	-3.352870	0.158763	2.145871
F	-5.061477	0.135342	-1.619367
F	-4.192258	-1.830294	-1.650387
F	-3.149318	-0.183780	-2.557355
H	-3.938627	0.310702	3.042671
H	-1.251869	-0.430604	-1.026060
C	2.564671	-0.545328	0.827764
O	2.383639	0.524557	1.753125
C	1.079842	0.761105	1.879172
C	0.267043	-0.062270	1.135855
C	1.138294	-0.931574	0.397917
O	0.892235	-1.804997	-0.400576
N	0.753072	1.762243	2.699576
C	1.709637	2.672466	3.289186
H	-0.211596	2.047602	2.670719
H	1.197871	3.260905	4.046251
H	2.147341	3.356881	2.559068
H	2.514186	2.128038	3.777509
C	3.425070	-0.140298	-0.332059
C	3.746503	1.184207	-0.598370
H	3.407884	1.975102	0.056502
C	4.515461	1.505372	-1.708086
H	4.763252	2.540452	-1.903548
C	4.964099	0.511409	-2.562353
H	5.563235	0.765088	-3.426707
C	4.641154	-0.812277	-2.300288
H	4.983893	-1.596789	-2.961718
C	3.878271	-1.136989	-1.191458
H	3.624582	-2.171344	-0.999501
H	3.017472	-1.383109	1.367615

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081260
C2	C9	1.383295
C2	C3	1.390321
C3	C5	1.384693
C3	C4	1.498751
C4	F12	1.335369
C4	F11	1.337908
C4	F10	1.338328
C5	C6	1.396406
C5	H14	1.080460
C6	C18	1.457788
C6	C7	1.396211
C7	H8	1.083697
C7	C9	1.385960
C9	H13	1.081872
C15	C19	1.538995
C15	H38	1.094689
C15	O16	1.426085
C15	C27	1.499842
O16	C17	1.331063
C17	N21	1.334960
C17	C18	1.375176
C18	C19	1.435033
C19	O20	1.208720
N21	H23	1.006403
N21	C22	1.446085
C22	H25	1.092282
C22	H26	1.087272
C22	H24	1.086882
C27	C36	1.391887
C27	C28	1.388724
C28	C30	1.387773
C28	H29	1.081219
C30	H31	1.082126
C30	C32	1.385284
C32	H33	1.081862
C32	C34	1.387486
C34	C36	1.384533
C34	H35	1.081859
C36	H37	1.082172

Total SCF energy

	Value	Units
Total Energy	-1199.22211985	Eh
Nuclear Repulsion	2006.65229134	Eh
Electronic Energy	-3205.87441119	Eh
One Electron Energy	-5628.31221623	Eh
Two Electron Energy	2422.43780504	Eh
Potential Energy	-2393.77369386	Eh
Kinetic Energy	1194.55157401	Eh
Virial Ratio	2.00390987
Dispersion correction	-0.017197064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.72218	-28.74929	0.97290
y	11.89049	-10.06560	1.82489
z	16.00005	-13.87393	2.12612
μ [Debye]			7.53897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.22211985	Eh
Final Single Point Energy	-1199.23931691
Nuclear Repulsion	2006.65229134	Eh
Dispersion correction	-0.017197064	Eh

Report data

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