beflubutamid_CONF2_gas

Title:	beflubutamid_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358315
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_CONF2_gas
H	0.505322	-2.365519	-1.404660
C	0.620824	-1.739088	-0.530845
C	1.879355	-1.346430	-0.105317
C	3.112986	-1.782408	-0.839001
C	1.980646	-0.538440	1.018710
F	3.180260	-0.122596	1.434196
C	0.861671	-0.142501	1.712028
C	-0.395575	-0.541706	1.288307
H	-1.251700	-0.200595	1.852156
C	-0.520665	-1.335869	0.154591
O	-1.697566	-1.761145	-0.368439
F	3.905543	-2.534447	-0.071543
F	3.835046	-0.737266	-1.254708
F	2.812443	-2.506559	-1.921834
C	-2.909100	-1.287433	0.190105
C	-4.041644	-2.021040	-0.518979
C	-5.414600	-1.689031	0.047555
H	-3.852539	-3.092676	-0.423270
H	-4.010498	-1.793196	-1.587666
H	-6.177320	-2.293490	-0.441452
H	-5.681768	-0.643254	-0.095925
H	-5.466010	-1.895175	1.116889
C	-3.034564	0.233614	0.048681
H	-2.956969	-1.511699	1.262890
O	-3.546671	0.904561	0.919900
N	-2.560494	0.733909	-1.114017
H	2.381372	2.167299	-1.072015
C	1.452913	2.441586	-0.588421
C	0.244626	2.176601	-1.211286
H	0.242744	1.706230	-2.188618
C	-0.961225	2.509036	-0.599953
C	-0.934985	3.112432	0.651456
H	-1.866959	3.359871	1.143815
C	0.274655	3.391409	1.273133
H	0.281328	3.870558	2.243650
C	1.469862	3.054991	0.656798
H	2.413095	3.266909	1.142784
H	0.966274	0.495588	2.577774
C	-2.268301	2.147764	-1.260264
H	-2.046153	0.105032	-1.709183
H	-3.092239	2.718874	-0.835737
H	-2.237725	2.374268	-2.327198

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	1.081346
C2	C10	1.391188
C2	C3	1.385336
C3	C5	1.388000
C3	C4	1.500071
C4	F14	1.336880
C4	F13	1.336602
C4	F12	1.335178
C5	F6	1.335900
C5	C7	1.374614
C7	C8	1.385486
C7	H38	1.080563
C8	C10	1.389840
C8	H9	1.080385
C10	O11	1.356288
O11	C15	1.415694
C15	H24	1.097021
C15	C16	1.524347
C15	C23	1.532751
C16	H19	1.093149
C16	H18	1.092394
C16	C17	1.521906
C17	H21	1.088859
C17	H22	1.090236
C17	H20	1.089147
C23	O25	1.213032
C23	N26	1.351630
N26	C39	1.451121
N26	H40	1.007103
H27	C28	1.082189
C28	C36	1.388209
C28	C29	1.384968
C29	H30	1.084634
C29	C31	1.392235
C31	C32	1.389532
C31	C39	1.508302
C32	H33	1.082691
C32	C34	1.388359
C34	C36	1.386205
C34	H35	1.082373
C36	H37	1.082026
C39	H42	1.091140
C39	H41	1.088698

Total SCF energy

	Value	Units
Total Energy	-1300.90482586	Eh
Nuclear Repulsion	2368.07777352	Eh
Electronic Energy	-3668.98259937	Eh
One Electron Energy	-6491.57709958	Eh
Two Electron Energy	2822.59450020	Eh
Potential Energy	-2596.74830924	Eh
Kinetic Energy	1295.84348338	Eh
Virial Ratio	2.00390583
Dispersion correction	-0.025679857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.90199	41.95354	-0.94845
y	12.35658	-12.31720	0.03937
z	1.85824	-2.28099	-0.42275
μ [Debye]			2.64131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90482586	Eh
Final Single Point Energy	-1300.93050571
Nuclear Repulsion	2368.07777352	Eh
Dispersion correction	-0.025679857	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License