flurtamone_CONF6_gas

Title:	flurtamone_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358096
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
flurtamone_CONF6_gas
H	-4.778318	1.243960	-0.987894
C	-3.759290	1.061281	-0.678624
C	-3.348286	-0.201691	-0.276975
C	-4.309187	-1.352116	-0.237637
C	-2.037071	-0.425221	0.120349
C	-1.110972	0.616225	0.132781
C	-1.530357	1.877394	-0.300450
H	-0.813377	2.687304	-0.367182
C	-2.839176	2.097309	-0.692426
F	-4.461777	-1.815691	1.010284
F	-3.883850	-2.376800	-0.980613
F	-5.523443	-1.016671	-0.683620
H	-3.143190	3.080007	-1.027471
H	-1.721090	-1.412144	0.430894
C	2.451247	-0.439035	0.909440
O	2.243282	0.769988	1.637076
C	1.006190	1.199626	1.396901
C	0.259688	0.387261	0.576952
C	1.087644	-0.741081	0.261096
O	0.852428	-1.743665	-0.370759
N	0.662389	2.343769	1.992910
C	1.462805	3.014543	2.992490
H	-0.314359	2.581198	1.937849
H	2.497216	3.097782	2.668830
H	1.442901	2.507165	3.959170
H	1.073494	4.020803	3.124238
C	3.540595	-0.297015	-0.113257
C	3.998953	0.941512	-0.544010
H	3.603659	1.853976	-0.119322
C	4.977747	1.020920	-1.523843
H	5.329077	1.991405	-1.848858
C	5.503703	-0.131693	-2.084648
H	6.267871	-0.066575	-2.847759
C	5.044117	-1.369800	-1.659756
H	5.445834	-2.276236	-2.092567
C	4.069347	-1.452509	-0.679446
H	3.710111	-2.422276	-0.359888
H	2.700341	-1.221855	1.631631

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	1.080480
C2	C9	1.385696
C2	C3	1.387568
C3	C4	1.499452
C3	C5	1.388206
C4	F10	1.339960
C4	F12	1.336354
C4	F11	1.335254
C5	C6	1.393709
C5	H14	1.081804
C6	C7	1.397898
C6	C18	1.458911
C7	H8	1.083729
C7	C9	1.383841
C9	H13	1.081839
C15	H38	1.093807
C15	C19	1.539804
C15	C27	1.500919
C15	O16	1.426338
O16	C17	1.331416
C17	N21	1.335099
C17	C18	1.374598
C18	C19	1.434724
C19	O20	1.208198
N21	H23	1.006698
N21	C22	1.445602
C22	H26	1.086959
C22	H24	1.087056
C22	H25	1.091924
C27	C36	1.391156
C27	C28	1.389097
C28	C30	1.387233
C28	H29	1.081299
C30	H31	1.082085
C30	C32	1.385514
C32	H33	1.081911
C32	C34	1.387322
C34	H35	1.081817
C34	C36	1.384928
C36	H37	1.082412

Total SCF energy

	Value	Units
Total Energy	-1199.22169554	Eh
Nuclear Repulsion	2000.55500573	Eh
Electronic Energy	-3199.77670127	Eh
One Electron Energy	-5616.07689362	Eh
Two Electron Energy	2416.30019235	Eh
Potential Energy	-2393.76922541	Eh
Kinetic Energy	1194.54752987	Eh
Virial Ratio	2.00391292
Dispersion correction	-0.017215890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.17706	-32.13709	1.03997
y	19.40221	-16.96232	2.43990
z	4.13937	-2.91043	1.22893
μ [Debye]			7.43010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.22169554	Eh
Final Single Point Energy	-1199.23891143
Nuclear Repulsion	2000.55500573	Eh
Dispersion correction	-0.017215890	Eh

Report data

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