triflumizole_E_CONF18_water

Title:	triflumizole_E_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211453
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_CONF18_water
Cl	-4.314127	2.231065	-0.242925
F	-1.966963	-1.780554	1.974426
F	-0.817850	-2.695740	0.410154
F	0.116175	-1.309426	1.759835
O	1.160105	1.423672	0.557817
N	2.873721	-1.376448	-0.981212
N	0.687690	-0.772545	-1.105694
N	3.920744	-3.049048	-1.969006
C	1.823138	-0.524931	-0.616484
C	2.227321	0.566819	0.339848
C	1.186522	2.084346	1.808377
C	-0.473307	-0.051351	-0.864167
C	-0.097124	2.865523	1.982865
C	-1.360976	-0.418601	0.152519
C	-0.835604	0.980161	-1.726979
C	-2.543202	0.285386	0.341472
C	4.179742	-1.347340	-0.529581
C	-0.309442	3.947503	0.935542
C	2.786907	-2.431268	-1.846657
C	-1.012075	-1.546816	1.069349
C	-2.011277	1.680199	-1.544698
C	-2.853174	1.337295	-0.498851
C	4.798538	-2.380740	-1.147747
H	3.096269	1.095179	-0.074986
H	2.570289	0.084590	1.266353
H	2.051408	2.758745	1.866638
H	1.293441	1.352559	2.619149
H	-0.943404	2.173641	1.983216
H	-0.063194	3.315908	2.977909
H	-0.172066	1.249209	-2.537398
H	-3.220848	0.025345	1.142094
H	4.550997	-0.621738	0.172724
H	0.525879	4.650296	0.916264
H	-0.417884	3.526711	-0.063182
H	-1.213573	4.518956	1.146336
H	1.870469	-2.685337	-2.351357
H	-2.261146	2.494926	-2.210330
H	5.828223	-2.682847	-1.048451

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	1.731677
F2	C20	1.336267
F3	C20	1.338764
F4	C20	1.343902
O5	C11	1.414598
O5	C10	1.385878
N6	C9	1.400654
N6	C17	1.382212
N6	C19	1.367178
N7	C12	1.387937
N7	C9	1.260905
N8	C23	1.375363
N8	C19	1.297000
C9	C10	1.506603
C10	H25	1.099356
C10	H24	1.098327
C11	C13	1.512756
C11	H26	1.098288
C11	H27	1.097404
C12	C14	1.398742
C12	C15	1.392739
C13	C18	1.520738
C13	H28	1.093111
C13	H29	1.092754
C14	C20	1.495051
C14	C16	1.388870
C15	C21	1.380394
C15	H30	1.081410
C16	C22	1.381571
C16	H31	1.080658
C17	C23	1.353866
C17	H32	1.075900
C18	H33	1.091811
C18	H35	1.090158
C18	H34	1.089163
C19	H36	1.076630
C21	C22	1.385702
C21	H37	1.081333
C23	H38	1.077673

Solvation input


CPCM Dielectric	-0.02779381Eh
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	-1579.96525813	Eh
Nuclear Repulsion	2221.26493194	Eh
Electronic Energy	-3801.23019008	Eh
One Electron Energy	-6584.72095153	Eh
Two Electron Energy	2783.49076145	Eh
Potential Energy	-3154.90220664	Eh
Kinetic Energy	1574.93694851	Eh
Virial Ratio	2.00319271
Dispersion correction	-0.021702765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.99781	-19.82145	1.17636
y	22.26634	-19.82177	2.44457
z	1.85109	-0.73443	1.11666
μ [Debye]			7.45690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96525813	Eh
Final Single Point Energy	-1579.9869609
CPCM Dielectric	-0.02779381	Eh
Nuclear Repulsion	2221.26493194	Eh
Dispersion correction	-0.021702765	Eh

Report data

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