flurtamone_CONF6_water

Title:	flurtamone_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358082
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_water
H	-4.747903	1.259279	-1.093841
C	-3.740628	1.071317	-0.749625
C	-3.348481	-0.183186	-0.304194
C	-4.314243	-1.325106	-0.256952
C	-2.049177	-0.404309	0.137996
C	-1.115402	0.630694	0.146662
C	-1.518045	1.887738	-0.314910
H	-0.806678	2.703467	-0.352551
C	-2.814388	2.104125	-0.749273
F	-4.481389	-1.780243	0.994492
F	-3.892375	-2.369562	-0.983758
F	-5.525347	-0.999114	-0.715812
H	-3.106076	3.084349	-1.101283
H	-1.760013	-1.380114	0.507485
C	2.421671	-0.475197	0.907392
O	2.237491	0.711291	1.676797
C	1.009384	1.177490	1.461713
C	0.250999	0.385009	0.603649
C	1.067228	-0.709626	0.240175
O	0.836187	-1.677225	-0.481085
N	0.686475	2.283301	2.097931
C	1.549166	2.965314	3.042751
H	-0.258592	2.619485	1.991703
H	2.527163	3.169811	2.612541
H	1.676897	2.394514	3.962182
H	1.085354	3.914598	3.290365
C	3.514341	-0.312364	-0.108374
C	3.834554	0.928309	-0.651121
H	3.332437	1.827335	-0.317242
C	4.810103	1.025746	-1.633702
H	5.056968	1.995570	-2.045520
C	5.464090	-0.110767	-2.089857
H	6.224375	-0.030194	-2.855672
C	5.140760	-1.349985	-1.554481
H	5.649267	-2.240788	-1.899102
C	4.172057	-1.449653	-0.565873
H	3.937345	-2.416898	-0.138654
H	2.651287	-1.293106	1.595491

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	1.080934
C2	C9	1.387304
C2	C3	1.387792
C3	C4	1.496299
C3	C5	1.390186
C4	F10	1.342088
C4	F12	1.335513
C4	F11	1.340563
C5	C6	1.394002
C5	H14	1.082743
C6	C7	1.398331
C6	C18	1.461592
C7	H8	1.082993
C7	C9	1.384196
C9	H13	1.081588
C15	C19	1.527957
C15	O16	1.426065
C15	C27	1.500741
C15	H38	1.093242
O16	C17	1.331108
C17	N21	1.316002
C17	C18	1.392641
C18	C19	1.413000
C19	O20	1.228757
N21	H23	1.008690
N21	C22	1.449849
C22	H24	1.087832
C22	H25	1.089716
C22	H26	1.085161
C27	C36	1.391158
C27	C28	1.391539
C28	C30	1.388040
C28	H29	1.082518
C30	H31	1.082171
C30	C32	1.388322
C32	C34	1.388103
C32	H33	1.082127
C34	C36	1.387683
C34	H35	1.082069
C36	H37	1.083129

Solvation input


CPCM Dielectric	-0.05005999Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1199.24285545	Eh
Nuclear Repulsion	2001.00631920	Eh
Electronic Energy	-3200.24917465	Eh
One Electron Energy	-5617.95005455	Eh
Two Electron Energy	2417.70087990	Eh
Potential Energy	-2393.73821808	Eh
Kinetic Energy	1194.49536262	Eh
Virial Ratio	2.00397448
Dispersion correction	-0.017293050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.41961	-32.15344	1.26616
y	19.26258	-15.14129	4.12130
z	4.26892	-2.10537	2.16355
μ [Debye]			12.26117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.24285545	Eh
Final Single Point Energy	-1199.2601485
CPCM Dielectric	-0.05005999	Eh
Nuclear Repulsion	2001.0063192	Eh
Dispersion correction	-0.017293050	Eh

Report data

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