triflumizole_E_CONF177_water

Title:	triflumizole_E_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211454
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_CONF177_water
Cl	-5.057871	1.638708	-0.151276
F	-2.541695	-2.572494	1.430108
F	-1.184220	-3.000676	-0.175520
F	-0.495554	-1.932366	1.559348
O	2.255302	1.649444	0.562116
N	2.546222	-0.954096	-0.635077
N	0.316151	-0.655765	-0.945351
N	4.666803	-1.565274	-0.581727
C	1.341929	-0.349900	-0.272599
C	1.401361	0.591186	0.900570
C	2.524061	2.496541	1.666106
C	-0.929135	-0.089077	-0.691215
C	3.501042	3.573424	1.251493
C	-1.889928	-0.766583	0.067943
C	-1.269197	1.129563	-1.271458
C	-3.159122	-0.230485	0.235621
C	2.730459	-1.827660	-1.689512
C	2.986675	4.479785	0.143210
C	3.758211	-0.840808	-0.007817
C	-1.533116	-2.068199	0.716430
C	-2.533073	1.667148	-1.107142
C	-3.472044	0.980100	-0.356158
C	4.034644	-2.183559	-1.637094
H	1.760949	0.040585	1.780973
H	0.394009	0.946073	1.141074
H	2.940901	1.908917	2.494173
H	1.591715	2.949020	2.029572
H	3.715361	4.166785	2.143350
H	4.447913	3.113241	0.956537
H	-0.536828	1.657071	-1.867506
H	-3.905308	-0.745477	0.823711
H	1.935444	-2.104120	-2.358366
H	2.827924	3.936761	-0.788318
H	2.039829	4.946397	0.421592
H	3.697552	5.279842	-0.064039
H	3.920430	-0.223976	0.859621
H	-2.777367	2.615655	-1.565109
H	4.558829	-2.856069	-2.296731

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	1.729332
F2	C20	1.334497
F3	C20	1.336719
F4	C20	1.343688
O5	C11	1.417250
O5	C10	1.401312
N6	C9	1.395265
N6	C17	1.381626
N6	C19	1.369382
N7	C12	1.391567
N7	C9	1.264266
N8	C23	1.376845
N8	C19	1.296057
C9	C10	1.505158
C10	H24	1.098897
C10	H25	1.094781
C11	C13	1.511976
C11	H27	1.098232
C11	H26	1.097612
C12	C14	1.399449
C12	C15	1.391908
C13	C18	1.521300
C13	H29	1.093312
C13	H28	1.092437
C14	C20	1.497349
C14	C16	1.387937
C15	C21	1.383250
C15	H30	1.081620
C16	C22	1.383343
C16	H31	1.080676
C17	C23	1.352890
C17	H32	1.075102
C18	H34	1.091669
C18	H35	1.090133
C18	H33	1.089872
C19	H36	1.076683
C21	C22	1.384803
C21	H37	1.081240
C23	H38	1.078036

Solvation input


CPCM Dielectric	-0.02624498Eh
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	-1579.96918913	Eh
Nuclear Repulsion	2131.22924648	Eh
Electronic Energy	-3711.19843561	Eh
One Electron Energy	-6404.24967249	Eh
Two Electron Energy	2693.05123688	Eh
Potential Energy	-3154.89201130	Eh
Kinetic Energy	1574.92282216	Eh
Virial Ratio	2.00320420
Dispersion correction	-0.018105921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.77428	-36.35990	-0.58563
y	28.74798	-26.88088	1.86709
z	0.90298	-0.10745	0.79552
μ [Debye]			5.36907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96918913	Eh
Final Single Point Energy	-1579.98729506
CPCM Dielectric	-0.02624498	Eh
Nuclear Repulsion	2131.22924648	Eh
Dispersion correction	-0.018105921	Eh

Report data

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