flurtamone_CONF2_water

Title:	flurtamone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358086
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_water
H	-4.373682	-2.147353	-1.194532
C	-3.433271	-1.719835	-0.875671
C	-3.386759	-0.581114	-0.084726
C	-4.647088	0.072224	0.387340
C	-2.167791	-0.055022	0.327341
C	-0.965518	-0.633324	-0.080301
C	-1.025387	-1.779017	-0.881522
H	-0.112042	-2.244511	-1.225290
C	-2.241815	-2.315144	-1.264797
F	-4.576893	1.408571	0.324039
F	-4.914244	-0.231888	1.666691
F	-5.714756	-0.293977	-0.327861
H	-2.265307	-3.201221	-1.884736
H	-2.151099	0.803221	0.988268
C	2.556069	0.169115	1.050889
O	1.949854	1.438314	0.823162
C	0.701699	1.252582	0.400571
C	0.326475	-0.087565	0.327951
C	1.458379	-0.841014	0.721236
O	1.622952	-2.054671	0.812170
N	0.025091	2.342363	0.103446
C	0.584001	3.680481	0.124362
H	-0.895626	2.225652	-0.291069
H	-0.231085	4.382204	-0.020225
H	1.313071	3.829669	-0.672118
H	1.051916	3.900170	1.081416
C	3.772732	-0.020822	0.193874
C	4.750705	-0.913295	0.620797
H	4.648933	-1.405627	1.580174
C	5.863832	-1.164731	-0.168321
H	6.619339	-1.859529	0.174283
C	6.011897	-0.519558	-1.388319
H	6.883820	-0.706797	-2.001205
C	5.037775	0.371885	-1.816456
H	5.147815	0.880798	-2.765207
C	3.917665	0.617329	-1.034153
H	3.166752	1.311207	-1.389707
H	2.816715	0.099505	2.110751

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	1.081118
C2	C3	1.387243
C2	C9	1.387580
C3	C4	1.496037
C3	C5	1.390128
C4	F11	1.341863
C4	F10	1.339686
C4	F12	1.336237
C5	H14	1.083367
C5	C6	1.395015
C6	C7	1.399340
C6	C18	1.460742
C7	C9	1.383484
C7	H8	1.081231
C9	H13	1.081669
C15	H38	1.093659
C15	O16	1.424859
C15	C27	1.500273
C15	C19	1.527729
O16	C17	1.330778
C17	C18	1.393578
C17	N21	1.316702
C18	C19	1.415473
C19	O20	1.228135
N21	C22	1.450303
N21	H23	1.008456
C22	H24	1.085212
C22	H25	1.090037
C22	H26	1.087732
C27	C28	1.391116
C27	C36	1.391507
C28	H29	1.083122
C28	C30	1.387436
C30	H31	1.082087
C30	C32	1.388008
C32	H33	1.082099
C32	C34	1.388123
C34	H35	1.082234
C34	C36	1.388124
C36	H37	1.082477

Solvation input


CPCM Dielectric	-0.04593033Eh
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	-1199.24293552	Eh
Nuclear Repulsion	1999.61174093	Eh
Electronic Energy	-3198.85467644	Eh
One Electron Energy	-5614.47652467	Eh
Two Electron Energy	2415.62184823	Eh
Potential Energy	-2393.73962816	Eh
Kinetic Energy	1194.49669265	Eh
Virial Ratio	2.00397342
Dispersion correction	-0.017334541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.55014	-34.07806	0.47208
y	4.94053	-1.89199	3.04854
z	-7.06902	6.08898	-0.98004
μ [Debye]			8.22731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.24293552	Eh
Final Single Point Energy	-1199.26027006
CPCM Dielectric	-0.04593033	Eh
Nuclear Repulsion	1999.61174093	Eh
Dispersion correction	-0.017334541	Eh

Report data

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