beflubutamid_CONF35_gas

Title:	beflubutamid_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358308
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_CONF35_gas
H	1.413798	-2.110651	-1.179120
C	1.323296	-2.006154	-0.106731
C	2.369093	-2.360113	0.727350
C	3.654049	-2.895243	0.166120
C	2.204337	-2.221579	2.100231
F	3.190221	-2.572435	2.928221
C	1.035986	-1.724762	2.628078
C	-0.008930	-1.364659	1.788899
H	-0.910003	-0.970044	2.237215
C	0.130114	-1.514006	0.414429
O	-0.824105	-1.217688	-0.497763
F	3.639988	-2.905721	-1.170334
F	3.879685	-4.147784	0.568084
F	4.700458	-2.156286	0.539995
C	-2.081095	-0.753031	-0.046419
C	-3.040718	-0.843647	-1.230032
C	-4.485864	-0.542504	-0.860190
H	-2.968583	-1.858193	-1.628357
H	-2.707448	-0.171070	-2.024952
H	-4.832207	-1.185673	-0.050558
H	-5.133962	-0.715177	-1.718346
H	-4.627897	0.488289	-0.541245
C	-2.009258	0.677368	0.492462
H	-2.462309	-1.386123	0.764041
O	-2.773353	1.047820	1.361854
N	-1.084260	1.460438	-0.093876
H	-0.971791	5.932510	-3.293100
C	-1.548718	5.338403	-2.596552
C	-0.899432	4.528608	-1.674020
H	0.184041	4.497379	-1.657368
C	-1.622793	3.762837	-0.769373
C	-3.014630	3.820002	-0.797845
H	-3.587390	3.238187	-0.085894
C	-3.664362	4.624295	-1.719004
H	-4.745747	4.664412	-1.728712
C	-2.932881	5.385814	-2.621521
H	-3.442232	6.016533	-3.338145
H	0.937990	-1.616483	3.699603
C	-0.920943	2.864518	0.216360
H	-0.544617	1.081921	-0.854330
H	0.147004	3.090302	0.237444
H	-1.301786	3.028294	1.223906

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	1.081262
C2	C3	1.383716
C2	C10	1.391941
C3	C5	1.389654
C3	C4	1.500818
C4	F13	1.334671
C4	F12	1.336569
C4	F14	1.334471
C5	C7	1.374952
C5	F6	1.334404
C7	H38	1.081431
C7	C8	1.387712
C8	C10	1.389534
C8	H9	1.081037
C10	O11	1.352935
O11	C15	1.414087
C15	C23	1.530227
C15	H24	1.096802
C15	C16	1.526443
C16	H19	1.093310
C16	H18	1.092323
C16	C17	1.521814
C17	H22	1.088317
C17	H21	1.089164
C17	H20	1.090470
C23	O25	1.215285
C23	N26	1.346333
N26	C39	1.447190
N26	H40	1.006370
H27	C28	1.082122
C28	C36	1.385200
C28	C29	1.388670
C29	H30	1.084051
C29	C31	1.388540
C31	C32	1.393301
C31	C39	1.507063
C32	H33	1.083253
C32	C34	1.384765
C34	H35	1.082172
C34	C36	1.389069
C36	H37	1.082033
C39	H41	1.091757
C39	H42	1.089501

Total SCF energy

	Value	Units
Total Energy	-1300.90678197	Eh
Nuclear Repulsion	2187.96342375	Eh
Electronic Energy	-3488.87020572	Eh
One Electron Energy	-6131.04469485	Eh
Two Electron Energy	2642.17448913	Eh
Potential Energy	-2596.74541303	Eh
Kinetic Energy	1295.83863107	Eh
Virial Ratio	2.00391110
Dispersion correction	-0.019858582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.61862	46.76538	-0.85324
y	31.80689	-31.12598	0.68091
z	-12.32064	11.52189	-0.79875
μ [Debye]			3.43816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90678197	Eh
Final Single Point Energy	-1300.92664055
Nuclear Repulsion	2187.96342375	Eh
Dispersion correction	-0.019858582	Eh

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