beflubutamid_CONF10_gas

Title:	beflubutamid_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358324
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H17F4NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
beflubutamid_CONF10_gas
H	0.352212	-2.329225	-1.175106
C	0.485199	-1.656206	-0.339040
C	1.751329	-1.223268	0.024133
C	2.967191	-1.644224	-0.749001
C	1.874686	-0.353008	1.097789
F	3.079352	0.110901	1.440960
C	0.772603	0.062729	1.807290
C	-0.490742	-0.372868	1.443153
H	-1.335477	-0.009668	2.010682
C	-0.640717	-1.227968	0.357480
O	-1.833136	-1.682534	-0.104638
F	3.519865	-0.608909	-1.394714
F	2.673000	-2.565147	-1.671152
F	3.908773	-2.164743	0.038161
C	-3.019865	-1.072879	0.371001
C	-4.202726	-1.792636	-0.260672
C	-4.306671	-3.253645	0.151159
H	-4.144730	-1.706341	-1.348884
H	-5.105093	-1.256972	0.042930
H	-3.442323	-3.829053	-0.175801
H	-5.194153	-3.710844	-0.285413
H	-4.385865	-3.354046	1.234493
C	-3.052401	0.425193	0.048709
H	-3.095913	-1.165346	1.461418
O	-3.542129	1.219579	0.822996
N	-2.534058	0.758239	-1.153943
H	2.471222	2.042789	-1.115475
C	1.536850	2.390767	-0.696037
C	0.340926	2.085058	-1.324642
H	0.356606	1.506781	-2.242100
C	-0.872694	2.516648	-0.796917
C	-0.867729	3.254073	0.381034
H	-1.807118	3.578631	0.810259
C	0.329269	3.567407	1.010041
H	0.319113	4.149521	1.922523
C	1.532946	3.136789	0.474288
H	2.466501	3.378473	0.964900
H	0.894087	0.749242	2.632968
C	-2.170319	2.128393	-1.460577
H	-2.047941	0.038511	-1.662999
H	-2.980974	2.783199	-1.144918
H	-2.091335	2.217427	-2.545100

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	1.081502
C2	C10	1.391479
C2	C3	1.386512
C3	C5	1.387554
C3	C4	1.501086
C4	F13	1.336043
C4	F12	1.339504
C4	F14	1.333094
C5	F6	1.335739
C5	C7	1.375069
C7	C8	1.385056
C7	H38	1.080649
C8	C10	1.390099
C8	H9	1.080546
C10	O11	1.357220
O11	C15	1.416417
C15	H24	1.096970
C15	C16	1.521914
C15	C23	1.532694
C16	H19	1.092418
C16	H18	1.093168
C16	C17	1.521498
C17	H22	1.090855
C17	H21	1.089610
C17	H20	1.088621
C23	O25	1.212602
C23	N26	1.351285
N26	C39	1.450397
N26	H40	1.006706
H27	C28	1.081697
C28	C36	1.387885
C28	C29	1.385221
C29	H30	1.084610
C29	C31	1.391990
C31	C32	1.389744
C31	C39	1.508316
C32	H33	1.082600
C32	C34	1.388032
C34	C36	1.386110
C34	H35	1.082397
C36	H37	1.081959
C39	H42	1.091034
C39	H41	1.088840

Total SCF energy

	Value	Units
Total Energy	-1300.90476025	Eh
Nuclear Repulsion	2382.01828907	Eh
Electronic Energy	-3682.92304932	Eh
One Electron Energy	-6519.43567865	Eh
Two Electron Energy	2836.51262933	Eh
Potential Energy	-2596.75087770	Eh
Kinetic Energy	1295.84611745	Eh
Virial Ratio	2.00390374
Dispersion correction	-0.026024385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.41722	38.53263	-0.88459
y	8.05418	-8.19640	-0.14221
z	1.48252	-1.83669	-0.35418
μ [Debye]			2.44880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90476025	Eh
Final Single Point Energy	-1300.93078464
Nuclear Repulsion	2382.01828907	Eh
Dispersion correction	-0.026024385	Eh

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