triflumizole_E_CONF50_water

Title:	triflumizole_E_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211364
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_CONF50_water
Cl	-4.392703	2.166620	-0.233632
F	-1.895014	-1.720292	2.034011
F	-0.792232	-2.670007	0.456967
F	0.173386	-1.233198	1.730149
O	1.201461	1.480154	0.293643
N	2.791105	-1.444813	-1.126333
N	0.618259	-0.796792	-1.185855
N	4.777109	-2.402351	-1.245831
C	1.776563	-0.556997	-0.750148
C	2.231720	0.562879	0.150773
C	1.259916	2.253587	1.474620
C	-0.528607	-0.065237	-0.911593
C	0.016310	3.112590	1.554185
C	-1.370597	-0.406761	0.152177
C	-0.934217	0.940656	-1.786248
C	-2.558299	0.283892	0.360540
C	2.643114	-2.557628	-1.929485
C	0.032368	3.993523	2.793719
C	4.105224	-1.412136	-0.746217
C	-0.976139	-1.503872	1.088261
C	-2.112157	1.629963	-1.581797
C	-2.916571	1.301478	-0.501690
C	3.871274	-3.123400	-1.989289
H	3.127813	1.028250	-0.279475
H	2.537879	0.121261	1.109505
H	2.158518	2.884945	1.477113
H	1.325400	1.599325	2.354279
H	-0.054908	3.733809	0.658003
H	-0.866753	2.468446	1.561296
H	-0.305050	1.194096	-2.628495
H	-3.204706	0.036202	1.190550
H	1.701983	-2.830905	-2.371004
H	0.086236	3.399029	3.707378
H	0.886963	4.672382	2.791096
H	-0.869047	4.603134	2.853002
H	4.516106	-0.649108	-0.105553
H	-2.397721	2.420770	-2.261912
H	4.160581	-4.012138	-2.526054

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	1.731846
F2	C20	1.336268
F3	C20	1.338740
F4	C20	1.344133
O5	C11	1.412913
O5	C10	1.386809
N6	C9	1.399653
N6	C17	1.380330
N6	C19	1.368380
N7	C12	1.387694
N7	C9	1.260560
N8	C23	1.375928
N8	C19	1.296753
C9	C10	1.507630
C10	H25	1.099057
C10	H24	1.097573
C11	C13	1.513530
C11	H27	1.098247
C11	H26	1.098228
C12	C14	1.398997
C12	C15	1.393328
C13	C18	1.520771
C13	H29	1.093056
C13	H28	1.092761
C14	C20	1.495160
C14	C16	1.389623
C15	C21	1.380032
C15	H30	1.081417
C16	C22	1.381043
C16	H31	1.080791
C17	C23	1.353533
C17	H32	1.074871
C18	H34	1.091416
C18	H33	1.091374
C18	H35	1.089811
C19	H36	1.077723
C21	C22	1.386223
C21	H37	1.081424
C23	H38	1.077808

Solvation input


CPCM Dielectric	-0.02731079Eh
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	-1579.96605001	Eh
Nuclear Repulsion	2199.25704254	Eh
Electronic Energy	-3779.22309255	Eh
One Electron Energy	-6540.65808091	Eh
Two Electron Energy	2761.43498836	Eh
Potential Energy	-3154.89488289	Eh
Kinetic Energy	1574.92883288	Eh
Virial Ratio	2.00319838
Dispersion correction	-0.020297368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.36229	-19.93147	0.43082
y	21.60580	-19.70500	1.90080
z	3.36880	-3.08119	0.28760
μ [Debye]			5.00764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96605001	Eh
Final Single Point Energy	-1579.98634738
CPCM Dielectric	-0.02731079	Eh
Nuclear Repulsion	2199.25704254	Eh
Dispersion correction	-0.020297368	Eh

Report data

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