beflubutamid_CONF39_gas

Title:	beflubutamid_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358305
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_CONF39_gas
H	1.218936	-2.121160	-1.233360
C	1.218560	-2.010360	-0.157852
C	2.315205	-2.399515	0.591979
C	3.531295	-2.984313	-0.065979
C	2.266624	-2.251357	1.972412
F	3.306558	-2.629346	2.718544
C	1.160746	-1.715046	2.589964
C	0.065910	-1.319224	1.834814
H	-0.783575	-0.894476	2.351092
C	0.090386	-1.470990	0.453594
O	-0.915711	-1.125562	-0.381956
F	3.728330	-4.251534	0.304272
F	4.634541	-2.298644	0.240757
F	3.420940	-2.975475	-1.397847
C	-2.148312	-0.698237	0.163382
C	-3.212022	-0.815737	-0.924415
C	-2.986530	0.062554	-2.147565
H	-4.170663	-0.573930	-0.461995
H	-3.268156	-1.865655	-1.221259
H	-2.029589	-0.143704	-2.626496
H	-3.024253	1.125441	-1.906985
H	-3.763414	-0.125505	-2.887796
C	-2.099406	0.730489	0.705983
H	-2.444260	-1.346951	0.996380
O	-2.937164	1.098600	1.504827
N	-1.112927	1.508494	0.222263
H	-0.993384	5.668193	-3.249650
C	-1.584025	5.165133	-2.495324
C	-0.955107	4.421328	-1.506338
H	0.126679	4.350574	-1.496280
C	-1.695803	3.771440	-0.527037
C	-3.084605	3.881075	-0.548011
H	-3.670552	3.382850	0.214408
C	-3.714098	4.622335	-1.534927
H	-4.793165	4.703850	-1.538820
C	-2.965933	5.265220	-2.512189
H	-3.459519	5.845941	-3.280193
H	1.151306	-1.602302	3.665409
C	-1.015814	2.923160	0.517008
H	-0.539053	1.146789	-0.521096
H	0.041220	3.185198	0.589392
H	-1.455870	3.091141	1.498979

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	1.081200
C2	C3	1.384312
C2	C10	1.391964
C3	C5	1.389211
C3	C4	1.501257
C4	F12	1.334825
C4	F14	1.336461
C4	F13	1.334684
C5	C7	1.375488
C5	F6	1.334560
C7	H38	1.081380
C7	C8	1.387657
C8	C10	1.389748
C8	H9	1.081008
C10	O11	1.352662
O11	C15	1.413968
C15	C23	1.529073
C15	H24	1.096495
C15	C16	1.525971
C16	H18	1.091465
C16	C17	1.522609
C16	H19	1.092518
C17	H21	1.090427
C17	H20	1.089795
C17	H22	1.089430
C23	O25	1.214700
C23	N26	1.346261
N26	C39	1.448304
N26	H40	1.006352
H27	C28	1.082097
C28	C36	1.385630
C28	C29	1.388120
C29	H30	1.084144
C29	C31	1.389250
C31	C39	1.507313
C31	C32	1.393281
C32	H33	1.082980
C32	C34	1.385544
C34	H35	1.082149
C34	C36	1.388558
C36	H37	1.081986
C39	H41	1.091432
C39	H42	1.089098

Total SCF energy

	Value	Units
Total Energy	-1300.90707549	Eh
Nuclear Repulsion	2204.70499975	Eh
Electronic Energy	-3505.61207524	Eh
One Electron Energy	-6164.49786757	Eh
Two Electron Energy	2658.88579234	Eh
Potential Energy	-2596.74401418	Eh
Kinetic Energy	1295.83693869	Eh
Virial Ratio	2.00391263
Dispersion correction	-0.020813133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.91278	43.17906	-0.73372
y	33.75806	-33.03736	0.72070
z	-12.20838	11.55165	-0.65673
μ [Debye]			3.10167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90707549	Eh
Final Single Point Energy	-1300.92788862
Nuclear Repulsion	2204.70499975	Eh
Dispersion correction	-0.020813133	Eh

Report data

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