triflumizole_E_CONF102_water

Title:	triflumizole_E_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211488
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_CONF102_water
Cl	-5.360430	0.971309	0.818643
F	-0.263690	-0.606188	-2.027320
F	-0.842110	-2.496475	-1.179641
F	-2.197849	-1.431845	-2.456581
O	2.252336	2.112954	0.177828
N	2.533488	-0.601873	0.915372
N	0.274699	-0.759160	0.820693
N	4.032645	-2.205399	0.689011
C	1.277054	0.010238	0.896571
C	1.265824	1.522540	0.969938
C	1.996926	2.020957	-1.214527
C	-1.032099	-0.291730	0.802463
C	3.176321	2.583933	-1.974591
C	-1.857639	-0.562802	-0.296073
C	-1.580917	0.355391	1.907088
C	-3.186183	-0.164340	-0.292177
C	3.728617	-0.090341	1.380985
C	4.459110	1.789292	-1.779148
C	2.788876	-1.884247	0.512730
C	-1.292380	-1.274918	-1.486941
C	-2.907784	0.745728	1.920072
C	-3.701125	0.486093	0.816090
C	4.627071	-1.093544	1.240744
H	1.444465	1.824549	2.005843
H	0.264819	1.880845	0.703625
H	1.079636	2.570093	-1.461408
H	1.839675	0.977246	-1.516179
H	2.902380	2.588101	-3.032109
H	3.328232	3.629772	-1.694549
H	-0.964143	0.542260	2.776466
H	-3.826258	-0.356765	-1.141428
H	3.836663	0.900580	1.782433
H	4.318118	0.741451	-2.051349
H	5.260865	2.186471	-2.402412
H	4.803541	1.814774	-0.745719
H	2.023821	-2.511952	0.086578
H	-3.311848	1.248581	2.787781
H	5.671511	-1.079626	1.506679

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	1.728796
F2	C20	1.340676
F3	C20	1.337676
F4	C20	1.335927
O5	C11	1.418573
O5	C10	1.396149
N6	C9	1.397734
N6	C17	1.380867
N6	C19	1.368147
N7	C12	1.388000
N7	C9	1.265878
N8	C23	1.376217
N8	C19	1.296601
C9	C10	1.514122
C10	H25	1.096046
C10	H24	1.093719
C11	C13	1.511824
C11	H27	1.097750
C11	H26	1.097234
C12	C14	1.400635
C12	C15	1.392897
C13	C18	1.521578
C13	H29	1.093288
C13	H28	1.092431
C14	C20	1.498264
C14	C16	1.387017
C15	C21	1.383151
C15	H30	1.082196
C16	C22	1.384371
C16	H31	1.080718
C17	C23	1.353995
C17	H32	1.074597
C18	H33	1.091761
C18	H34	1.090422
C18	H35	1.089613
C19	H36	1.077464
C21	C22	1.384044
C21	H37	1.081225
C23	H38	1.077854

Solvation input


CPCM Dielectric	-0.02774167Eh
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	-1579.96834735	Eh
Nuclear Repulsion	2164.52494940	Eh
Electronic Energy	-3744.49329674	Eh
One Electron Energy	-6470.76167963	Eh
Two Electron Energy	2726.26838289	Eh
Potential Energy	-3154.89298256	Eh
Kinetic Energy	1574.92463522	Eh
Virial Ratio	2.00320251
Dispersion correction	-0.020199603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.19172	-37.88738	-0.69566
y	18.84323	-16.38561	2.45761
z	2.01225	-1.06097	0.95128
μ [Debye]			6.92785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96834735	Eh
Final Single Point Energy	-1579.98854695
CPCM Dielectric	-0.02774167	Eh
Nuclear Repulsion	2164.5249494	Eh
Dispersion correction	-0.020199603	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License