beflubutamid_CONF6_octanol

Title:	beflubutamid_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358248
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_CONF6_octanol
H	0.336180	-2.310597	-1.275134
C	0.477184	-1.689208	-0.400631
C	1.748386	-1.343201	0.026793
C	2.964951	-1.818230	-0.705597
C	1.881308	-0.531148	1.144973
F	3.102449	-0.163235	1.555121
C	0.781962	-0.087869	1.839682
C	-0.490043	-0.443529	1.415882
H	-1.330726	-0.083197	1.991468
C	-0.646940	-1.237647	0.285308
O	-1.838156	-1.621218	-0.230406
F	2.653064	-2.588683	-1.749911
F	3.772734	-2.539486	0.081203
F	3.689434	-0.795561	-1.176612
C	-3.031112	-1.062336	0.292344
C	-4.200350	-1.752413	-0.395475
C	-4.246164	-3.249644	-0.131531
H	-4.162312	-1.556725	-1.470447
H	-5.115438	-1.284319	-0.025805
H	-5.142736	-3.684460	-0.573833
H	-4.269487	-3.464912	0.938205
H	-3.388708	-3.768981	-0.559190
C	-3.080357	0.452830	0.079261
H	-3.099106	-1.240956	1.371889
O	-3.593335	1.180260	0.917639
N	-2.557274	0.889856	-1.074263
H	0.508432	4.130542	1.984660
C	0.446162	3.586726	1.050463
C	-0.796781	3.325773	0.485346
H	-1.696242	3.666130	0.984498
C	-0.894673	2.634079	-0.717258
C	0.273781	2.198880	-1.340592
H	0.212456	1.658287	-2.278766
C	1.514625	2.453745	-0.776850
H	2.413135	2.109590	-1.273408
C	1.603708	3.150878	0.422134
H	2.571959	3.353455	0.862003
H	0.909286	0.539132	2.711967
C	-2.236375	2.284962	-1.312054
H	-2.108177	0.218881	-1.679815
H	-3.023812	2.913518	-0.899415
H	-2.231936	2.443836	-2.390361

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	1.082018
C2	C10	1.392147
C2	C3	1.385051
C3	C5	1.388317
C3	C4	1.497357
C4	F12	1.334715
C4	F14	1.338874
C4	F13	1.338573
C5	C7	1.373928
C5	F6	1.339689
C7	H38	1.081768
C7	C8	1.387118
C8	C10	1.390481
C8	H9	1.080688
C10	O11	1.353545
O11	C15	1.417308
C15	H24	1.096333
C15	C16	1.521979
C15	C23	1.530868
C16	C17	1.521008
C16	H18	1.093300
C16	H19	1.092316
C17	H21	1.091430
C17	H20	1.090201
C17	H22	1.089878
C23	O25	1.222775
C23	N26	1.339860
N26	C39	1.451152
N26	H40	1.009252
H27	C28	1.082745
C28	C36	1.387326
C28	C29	1.390094
C29	C31	1.390784
C29	H30	1.083525
C31	C39	1.508585
C31	C32	1.393997
C32	C34	1.386526
C32	H33	1.084515
C34	C36	1.389782
C34	H35	1.082743
C36	H37	1.082604
C39	H42	1.089957
C39	H41	1.088766

Solvation input


CPCM Dielectric	-0.02874299Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.92946075	Eh
Nuclear Repulsion	2361.23298538	Eh
Electronic Energy	-3662.16244613	Eh
One Electron Energy	-6478.20894959	Eh
Two Electron Energy	2816.04650346	Eh
Potential Energy	-2596.72381243	Eh
Kinetic Energy	1295.79435168	Eh
Virial Ratio	2.00396290
Dispersion correction	-0.025023942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.33726	38.23662	-1.10064
y	9.88220	-10.09542	-0.21322
z	0.23416	-1.11096	-0.87680
μ [Debye]			3.61762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92946075	Eh
Final Single Point Energy	-1300.95448469
CPCM Dielectric	-0.02874299	Eh
Nuclear Repulsion	2361.23298538	Eh
Dispersion correction	-0.025023942	Eh

Report data

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