flurtamone_CONF2_gas

Title:	flurtamone_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358100
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_CONF2_gas
H	-4.406034	-2.147321	-1.134038
C	-3.458350	-1.734895	-0.817992
C	-3.397259	-0.563513	-0.081296
C	-4.643875	0.148243	0.345214
C	-2.168080	-0.053339	0.320087
C	-0.974960	-0.679301	-0.038595
C	-1.052165	-1.869630	-0.769761
H	-0.144736	-2.388842	-1.042219
C	-2.277224	-2.385430	-1.147381
F	-4.529708	1.475474	0.187430
F	-4.913781	-0.060794	1.638964
F	-5.716969	-0.237089	-0.349516
H	-2.316188	-3.305790	-1.714492
H	-2.137698	0.823708	0.956091
C	2.568680	0.169592	1.024771
O	1.932287	1.423365	0.793767
C	0.681128	1.200448	0.397513
C	0.319558	-0.127317	0.342318
C	1.486746	-0.878223	0.708610
O	1.669244	-2.070901	0.786733
N	-0.027991	2.291818	0.105898
C	0.522529	3.628271	0.056602
H	-0.917300	2.132243	-0.337288
H	-0.301555	4.332919	-0.013386
H	1.180852	3.781679	-0.800886
H	1.078413	3.854052	0.963149
C	3.795402	0.003649	0.178048
C	4.682757	-1.016948	0.504421
H	4.488482	-1.644347	1.364647
C	5.808050	-1.242542	-0.270277
H	6.489372	-2.040086	-0.005431
C	6.061556	-0.449530	-1.380047
H	6.942042	-0.622671	-1.984461
C	5.179770	0.567429	-1.708389
H	5.370081	1.192114	-2.571365
C	4.049837	0.794124	-0.935428
H	3.376428	1.595542	-1.206418
H	2.825743	0.113221	2.087218

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	1.080780
C2	C3	1.385131
C2	C9	1.388075
C3	C5	1.390060
C3	C4	1.497518
C4	F10	1.341444
C4	F11	1.338034
C4	F12	1.335163
C5	H14	1.083806
C5	C6	1.394280
C6	C18	1.457929
C6	C7	1.399088
C7	C9	1.381816
C7	H8	1.080390
C9	H13	1.081756
C15	H38	1.094556
C15	O16	1.424888
C15	C27	1.499775
C15	C19	1.538979
O16	C17	1.331205
C17	C18	1.377222
C17	N21	1.333783
C18	C19	1.435395
C19	O20	1.209086
N21	C22	1.446240
N21	H23	1.006354
C22	H24	1.086527
C22	H25	1.091883
C22	H26	1.087112
C27	C28	1.391236
C27	C36	1.389034
C28	H29	1.082294
C28	C30	1.384678
C30	H31	1.081859
C30	C32	1.387344
C32	H33	1.081919
C32	C34	1.385482
C34	H35	1.082209
C34	C36	1.387663
C36	H37	1.081289

Total SCF energy

	Value	Units
Total Energy	-1199.22333731	Eh
Nuclear Repulsion	1999.81702802	Eh
Electronic Energy	-3199.04036534	Eh
One Electron Energy	-5614.32798742	Eh
Two Electron Energy	2415.28762209	Eh
Potential Energy	-2393.76608450	Eh
Kinetic Energy	1194.54274718	Eh
Virial Ratio	2.00391831
Dispersion correction	-0.017281710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.38065	-33.68463	0.69602
y	4.36466	-2.80210	1.56256
z	-6.76033	6.13182	-0.62851
μ [Debye]			4.63212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.22333731	Eh
Final Single Point Energy	-1199.24061902
Nuclear Repulsion	1999.81702802	Eh
Dispersion correction	-0.017281710	Eh

Report data

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