beflubutamid_CONF18_water

Title:	beflubutamid_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358224
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_CONF18_water
H	-0.290114	-1.822612	0.977303
C	0.212283	-1.465652	0.090489
C	1.553047	-1.108037	0.169662
C	2.293985	-1.208309	1.466863
C	2.200924	-0.667623	-0.970411
F	3.486854	-0.301020	-0.895356
C	1.549180	-0.588246	-2.183346
C	0.213773	-0.939207	-2.256520
H	-0.311715	-0.865302	-3.199606
C	-0.461380	-1.372549	-1.120135
O	-1.775976	-1.689984	-1.270091
F	1.509549	-1.639997	2.455901
F	2.796891	-0.030516	1.856488
F	3.323727	-2.059852	1.384873
C	-2.618620	-1.572057	-0.130255
C	-4.027547	-1.946691	-0.564147
C	-5.027707	-1.858176	0.578326
H	-3.995894	-2.969878	-0.944427
H	-4.343528	-1.308206	-1.392612
H	-5.187158	-0.831190	0.908638
H	-4.703262	-2.441740	1.440892
H	-5.994064	-2.248344	0.261690
C	-2.542538	-0.154536	0.443382
H	-2.305409	-2.261815	0.660204
O	-2.445819	0.029895	1.651896
N	-2.619997	0.828198	-0.460726
H	1.416778	3.208149	-2.764245
C	1.030458	2.997550	-1.775324
C	-0.327363	2.773987	-1.597506
H	-0.995299	2.813306	-2.450329
C	-0.843055	2.503157	-0.332116
C	0.026797	2.459634	0.753878
H	-0.361080	2.254098	1.744301
C	1.385995	2.687368	0.579071
H	2.049011	2.665465	1.433543
C	1.891528	2.953160	-0.686356
H	2.950155	3.131971	-0.822625
H	2.076125	-0.238192	-3.060880
C	-2.312736	2.215517	-0.163463
H	-2.623774	0.574136	-1.438552
H	-2.643177	2.445001	0.847627
H	-2.899269	2.836289	-0.839728

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	1.079936
C2	C3	1.389894
C2	C10	1.388561
C3	C4	1.497255
C3	C5	1.383284
C4	F14	1.338737
C4	F12	1.334125
C4	F13	1.338626
C5	F6	1.339271
C5	C7	1.379232
C7	C8	1.382693
C7	H38	1.081792
C8	H9	1.082133
C8	C10	1.391038
C10	O11	1.360667
O11	C15	1.422386
C15	H24	1.094848
C15	C16	1.521081
C15	C23	1.531083
C16	H18	1.092029
C16	H19	1.092640
C16	C17	1.520986
C17	H20	1.090519
C17	H21	1.090794
C17	H22	1.089190
C23	O25	1.226326
C23	N26	1.337601
N26	C39	1.451699
N26	H40	1.010300
H27	C28	1.082386
C28	C29	1.387544
C28	C36	1.388979
C29	H30	1.083970
C29	C31	1.393018
C31	C39	1.507031
C31	C32	1.392092
C32	C34	1.389187
C32	H33	1.083343
C34	C36	1.388350
C34	H35	1.081754
C36	H37	1.082236
C39	H41	1.088190
C39	H42	1.089364

Solvation input


CPCM Dielectric	-0.03788744Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.91812220	Eh
Nuclear Repulsion	2405.32121033	Eh
Electronic Energy	-3706.23933253	Eh
One Electron Energy	-6567.27479082	Eh
Two Electron Energy	2861.03545829	Eh
Potential Energy	-2596.72479414	Eh
Kinetic Energy	1295.80667194	Eh
Virial Ratio	2.00394461
Dispersion correction	-0.025864833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.10434	35.46791	-1.63643
y	8.97259	-8.70312	0.26947
z	-12.19533	9.36754	-2.82779
μ [Debye]			8.33263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.9181222	Eh
Final Single Point Energy	-1300.94398704
CPCM Dielectric	-0.03788744	Eh
Nuclear Repulsion	2405.32121033	Eh
Dispersion correction	-0.025864833	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License