triflumizole_E_CONF244_water

Title:	triflumizole_E_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211414
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF244_water
Cl	-5.116292	1.499510	-0.349166
F	-1.093007	-3.007094	-0.183093
F	-0.494355	-1.891774	1.554819
F	-2.513126	-2.600703	1.373615
O	2.210897	1.701987	0.661282
N	2.579353	-0.857770	-0.566501
N	0.350370	-0.627191	-0.952399
N	4.049930	-2.099221	-1.648109
C	1.343909	-0.290062	-0.246831
C	1.333449	0.644147	0.932508
C	2.418554	2.532278	1.791518
C	-0.920185	-0.099570	-0.743430
C	3.492887	3.550333	1.483449
C	-1.878867	-0.794521	0.002848
C	-1.285007	1.094398	-1.359003
C	-3.168791	-0.297276	0.126561
C	3.771735	-0.751166	0.125888
C	3.161152	4.469458	0.317768
C	2.821212	-1.687435	-1.627784
C	-1.500361	-2.073825	0.682837
C	-2.569513	1.592776	-1.238915
C	-3.504649	0.890625	-0.497231
C	4.652840	-1.520541	-0.554398
H	1.635245	0.083261	1.828561
H	0.313441	1.000156	1.112255
H	2.718969	1.922254	2.653588
H	1.481708	3.036335	2.064708
H	3.635782	4.142175	2.390641
H	4.440337	3.035960	1.301922
H	-0.555079	1.633766	-1.947207
H	-3.913479	-0.825250	0.704949
H	3.893472	-0.166819	1.019332
H	3.090383	3.925856	-0.624370
H	2.212112	4.985206	0.476385
H	3.931383	5.231414	0.195626
H	2.056790	-1.943627	-2.341506
H	-2.832654	2.522621	-1.723651
H	5.690605	-1.691826	-0.319367

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.729178
F2	C20	1.336699
F3	C20	1.343705
F4	C20	1.334342
O5	C11	1.417723
O5	C10	1.400894
N6	C9	1.396712
N6	C17	1.382947
N6	C19	1.368635
N7	C12	1.391532
N7	C9	1.264358
N8	C23	1.376436
N8	C19	1.296043
C9	C10	1.504559
C10	H24	1.099357
C10	H25	1.095202
C11	C13	1.511798
C11	H27	1.098356
C11	H26	1.097972
C12	C14	1.399628
C12	C15	1.391972
C13	C18	1.521069
C13	H29	1.093249
C13	H28	1.092563
C14	C20	1.497421
C14	C16	1.387970
C15	C21	1.383025
C15	H30	1.081525
C16	C22	1.383122
C16	H31	1.080671
C17	C23	1.353171
C17	H32	1.074488
C18	H34	1.091711
C18	H35	1.090299
C18	H33	1.090016
C19	H36	1.076743
C21	C22	1.384771
C21	H37	1.081122
C23	H38	1.077745

Solvation input


CPCM Dielectric	-0.02712819Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96822186	Eh
Nuclear Repulsion	2130.03475005	Eh
Electronic Energy	-3710.00297191	Eh
One Electron Energy	-6401.85830003	Eh
Two Electron Energy	2691.85532812	Eh
Potential Energy	-3154.89086956	Eh
Kinetic Energy	1574.92264770	Eh
Virial Ratio	2.00320370
Dispersion correction	-0.018113285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.81849	-36.98266	-0.16417
y	30.11221	-27.73590	2.37630
z	4.19740	-2.47622	1.72119
μ [Debye]			7.46970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96822186	Eh
Final Single Point Energy	-1579.98633515
CPCM Dielectric	-0.02712819	Eh
Nuclear Repulsion	2130.03475005	Eh
Dispersion correction	-0.018113285	Eh

Report data

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