triflumizole_E_CONF214_gas

Title:	triflumizole_E_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211744
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_CONF214_gas
Cl	-5.119020	1.466001	0.635617
F	-2.576461	-2.472784	-1.503530
F	-0.576965	-1.713081	-1.718952
F	-1.073447	-2.991009	-0.059755
O	2.075486	1.858620	-0.477723
N	2.581441	-0.851563	0.420159
N	0.363562	-0.687633	0.879712
N	4.074384	-2.216358	1.307834
C	1.337179	-0.272768	0.193148
C	1.278713	0.786201	-0.880332
C	2.153605	2.884281	-1.441167
C	-0.914587	-0.160249	0.767000
C	3.137520	3.935521	-0.972279
C	-1.895560	-0.787306	-0.010113
C	-1.264196	0.970313	1.501416
C	-3.187118	-0.281500	-0.047979
C	3.783537	-0.591150	-0.212987
C	4.554448	3.406614	-0.799961
C	2.836536	-1.849791	1.330224
C	-1.534155	-1.998536	-0.818040
C	-2.551003	1.474368	1.464388
C	-3.509670	0.845163	0.687819
C	4.676464	-1.440297	0.349481
H	0.235664	1.088022	-1.031537
H	1.623099	0.349945	-1.831074
H	1.163025	3.332291	-1.603028
H	2.480131	2.472557	-2.409099
H	3.128091	4.742722	-1.709171
H	2.781103	4.372322	-0.036170
H	-0.512868	1.448093	2.115724
H	-3.947912	-0.757362	-0.649793
H	3.902871	0.163312	-0.968266
H	4.929029	2.971509	-1.728966
H	5.237893	4.206945	-0.517642
H	4.607228	2.641368	-0.026662
H	2.058042	-2.250264	1.958257
H	-2.806065	2.354070	2.039011
H	5.725541	-1.537930	0.121557

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	1.725738
F2	C20	1.334620
F3	C20	1.345117
F4	C20	1.331259
O5	C11	1.409364
O5	C10	1.395358
N6	C9	1.390944
N6	C17	1.383374
N6	C19	1.374682
N7	C12	1.387264
N7	C9	1.261512
N8	C23	1.372302
N8	C19	1.291178
C9	C10	1.509037
C10	H25	1.101286
C10	H24	1.096317
C11	C13	1.514282
C11	H27	1.101376
C11	H26	1.099164
C12	C14	1.399790
C12	C15	1.392754
C13	C18	1.522209
C13	H28	1.093011
C13	H29	1.092762
C14	C20	1.500146
C14	C16	1.387586
C15	C21	1.382503
C15	H30	1.081731
C16	C22	1.383766
C16	H31	1.080478
C17	C23	1.354526
C17	H32	1.074197
C18	H33	1.092098
C18	H34	1.089647
C18	H35	1.089210
C19	H36	1.077431
C21	C22	1.384919
C21	H37	1.081260
C23	H38	1.077981

Total SCF energy

	Value	Units
Total Energy	-1579.95712265	Eh
Nuclear Repulsion	2132.75203340	Eh
Electronic Energy	-3712.70915605	Eh
One Electron Energy	-6407.17706362	Eh
Two Electron Energy	2694.46790757	Eh
Potential Energy	-3154.90603909	Eh
Kinetic Energy	1574.94891645	Eh
Virial Ratio	2.00317992
Dispersion correction	-0.018557912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.35249	-39.38797	-0.03548
y	28.65505	-26.70322	1.95183
z	-3.58019	2.72860	-0.85159
μ [Debye]			5.41356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95712265	Eh
Final Single Point Energy	-1579.97568056
Nuclear Repulsion	2132.7520334	Eh
Dispersion correction	-0.018557912	Eh

Report data

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