triflumizole_E_CONF7_water

Title:	triflumizole_E_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211349
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_CONF7_water
Cl	-5.070299	1.596478	0.342813
F	-2.624925	-2.815396	-0.711503
F	-0.653886	-2.200823	-1.302377
F	-1.019808	-2.858986	0.712037
O	2.095533	1.448752	-1.838225
N	2.656214	-0.630129	0.089999
N	0.477437	-0.381645	0.687388
N	4.414012	-1.175261	1.306542
C	1.361155	-0.196079	-0.198974
C	1.169623	0.436952	-1.559246
C	1.840112	2.698651	-1.210075
C	-0.824182	0.091886	0.543500
C	2.462683	2.853807	0.167170
C	-1.855774	-0.745876	0.104961
C	-1.137086	1.392161	0.930349
C	-3.161611	-0.279142	0.041473
C	3.683014	-0.886464	-0.796841
C	3.976771	2.714973	0.176570
C	3.168276	-0.816172	1.343907
C	-1.542890	-2.153974	-0.296644
C	-2.436132	1.862050	0.867407
C	-3.441418	1.021468	0.420206
C	4.743227	-1.231511	-0.027781
H	0.139959	0.798163	-1.645269
H	1.291745	-0.337990	-2.321193
H	0.759812	2.882295	-1.162699
H	2.260032	3.455595	-1.876426
H	2.184947	3.852048	0.516112
H	2.016633	2.162607	0.887540
H	-0.354270	2.043098	1.296239
H	-3.962496	-0.918780	-0.301166
H	3.574761	-0.831764	-1.865490
H	4.376212	2.885522	1.176409
H	4.304246	1.724927	-0.141411
H	4.440736	3.443742	-0.490928
H	2.579909	-0.658067	2.232442
H	-2.655184	2.877244	1.167876
H	5.728160	-1.517203	-0.359337

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	1.729127
F2	C20	1.334311
F3	C20	1.343139
F4	C20	1.337196
O5	C11	1.421991
O5	C10	1.399599
N6	C9	1.396095
N6	C17	1.380765
N6	C19	1.367152
N7	C12	1.392533
N7	C9	1.265318
N8	C23	1.375487
N8	C19	1.296996
C9	C10	1.512532
C10	H24	1.094569
C10	H25	1.093623
C11	C13	1.519366
C11	H26	1.096822
C11	H27	1.092392
C12	C14	1.399408
C12	C15	1.392220
C13	C18	1.520469
C13	H29	1.093458
C13	H28	1.093336
C14	C20	1.497305
C14	C16	1.388194
C15	C21	1.382851
C15	H30	1.081848
C16	C22	1.383227
C16	H31	1.080720
C17	C23	1.354460
C17	H32	1.075510
C18	H35	1.091752
C18	H34	1.090203
C18	H33	1.090100
C19	H36	1.077343
C21	C22	1.384618
C21	H37	1.081150
C23	H38	1.077795

Solvation input


CPCM Dielectric	-0.02746650Eh
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	-1579.96666450	Eh
Nuclear Repulsion	2184.65007849	Eh
Electronic Energy	-3764.61674298	Eh
One Electron Energy	-6510.81895522	Eh
Two Electron Energy	2746.20221224	Eh
Potential Energy	-3154.88819228	Eh
Kinetic Energy	1574.92152779	Eh
Virial Ratio	2.00320342
Dispersion correction	-0.021928288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.87078	-36.67536	-0.80458
y	25.59241	-23.53319	2.05922
z	-1.70035	0.63736	-1.06299
μ [Debye]			6.23529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9666645	Eh
Final Single Point Energy	-1579.98859278
CPCM Dielectric	-0.0274665	Eh
Nuclear Repulsion	2184.65007849	Eh
Dispersion correction	-0.021928288	Eh

Report data

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