beflubutamid_CONF20_octanol

Title:	beflubutamid_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358273
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_CONF20_octanol
H	-0.203538	-2.151017	0.929101
C	0.259018	-1.631242	0.102320
C	1.607453	-1.300324	0.172227
C	2.412523	-1.622758	1.392534
C	2.195626	-0.643369	-0.894056
F	3.485761	-0.292602	-0.819740
C	1.478640	-0.326388	-2.028508
C	0.136925	-0.654437	-2.091672
H	-0.439037	-0.396978	-2.971210
C	-0.478287	-1.307791	-1.028732
O	-1.796768	-1.607598	-1.166521
F	2.820406	-0.513237	2.023352
F	3.509232	-2.332078	1.100816
F	1.713654	-2.338668	2.275198
C	-2.615028	-1.541894	-0.003670
C	-4.036046	-1.879333	-0.428936
C	-5.020794	-1.816702	0.728711
H	-4.026929	-2.887512	-0.849648
H	-4.353891	-1.204735	-1.228203
H	-5.160684	-0.799624	1.097254
H	-4.697192	-2.434655	1.567671
H	-5.997622	-2.180272	0.410801
C	-2.509746	-0.156250	0.638589
H	-2.294519	-2.272088	0.746369
O	-2.374590	-0.032226	1.847330
N	-2.598806	0.866326	-0.222791
H	2.310506	2.241399	0.786203
C	1.484565	2.529818	0.148711
C	0.184275	2.234499	0.530150
H	0.004092	1.716117	1.464583
C	-0.891698	2.607688	-0.273826
C	-0.638781	3.271750	-1.469558
H	-1.466477	3.565513	-2.105154
C	0.663003	3.566212	-1.855390
H	0.843634	4.086339	-2.787726
C	1.727421	3.197692	-1.045496
H	2.742523	3.429127	-1.342256
H	1.959588	0.191695	-2.847423
C	-2.302166	2.244128	0.115463
H	-2.661749	0.655131	-1.208214
H	-2.462463	2.384613	1.182904
H	-3.014967	2.886233	-0.403111

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	1.080597
C2	C3	1.390205
C2	C10	1.388351
C3	C5	1.383653
C3	C4	1.497081
C4	F12	1.339902
C4	F14	1.334182
C4	F13	1.338284
C5	F6	1.339033
C5	C7	1.378959
C7	C8	1.382680
C7	H38	1.081824
C8	H9	1.082407
C8	C10	1.391114
C10	O11	1.359140
O11	C15	1.423407
C15	H24	1.094746
C15	C16	1.521187
C15	C23	1.530879
C16	H18	1.092477
C16	H19	1.093131
C16	C17	1.521117
C17	H20	1.090798
C17	H21	1.091072
C17	H22	1.089699
C23	N26	1.339988
C23	O25	1.222581
N26	C39	1.449396
N26	H40	1.009764
H27	C28	1.082479
C28	C36	1.389664
C28	C29	1.386890
C29	H30	1.083675
C29	C31	1.394046
C31	C32	1.390942
C31	C39	1.507694
C32	H33	1.084140
C32	C34	1.389322
C34	C36	1.387343
C34	H35	1.082779
C36	H37	1.082618
C39	H41	1.088513
C39	H42	1.090552

Solvation input


CPCM Dielectric	-0.03047488Eh
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	-1300.92729865	Eh
Nuclear Repulsion	2384.13681479	Eh
Electronic Energy	-3685.06411343	Eh
One Electron Energy	-6524.40377766	Eh
Two Electron Energy	2839.33966422	Eh
Potential Energy	-2596.72661705	Eh
Kinetic Energy	1295.79931840	Eh
Virial Ratio	2.00395739
Dispersion correction	-0.025570215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.25356	36.55444	-1.69913
y	12.49606	-11.95140	0.54466
z	-11.31072	8.77604	-2.53468
μ [Debye]			7.87887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92729865	Eh
Final Single Point Energy	-1300.95286886
CPCM Dielectric	-0.03047488	Eh
Nuclear Repulsion	2384.13681479	Eh
Dispersion correction	-0.025570215	Eh

Report data

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