triflumizole_E_CONF61_water

Title:	triflumizole_E_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211357
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_CONF61_water
Cl	-5.320714	1.190013	-0.532270
F	-0.801693	-2.671392	0.531062
F	-0.173106	-1.012657	1.747481
F	-2.105811	-1.896792	2.048183
O	2.320944	2.036287	0.267324
N	2.543278	-0.399854	-1.190352
N	0.285157	-0.551058	-1.086488
N	4.687916	-0.649329	-1.650365
C	1.299992	0.195696	-0.965096
C	1.294687	1.667972	-0.605837
C	2.191429	1.503993	1.575121
C	-1.012337	-0.085561	-0.918478
C	3.378755	1.948036	2.400306
C	-1.812999	-0.584005	0.116793
C	-1.577886	0.799903	-1.832943
C	-3.135264	-0.182410	0.238612
C	2.770860	-1.759796	-1.283932
C	3.292420	1.420431	3.823859
C	3.746259	0.212721	-1.422099
C	-1.226242	-1.541904	1.107740
C	-2.897790	1.197427	-1.720369
C	-3.668060	0.703674	-0.681713
C	4.089076	-1.885538	-1.560762
H	0.309857	1.919360	-0.195835
H	1.418955	2.251345	-1.522361
H	2.156928	0.407265	1.549781
H	1.252867	1.847807	2.029577
H	4.296768	1.590503	1.926458
H	3.428173	3.039642	2.412256
H	-0.979564	1.172154	-2.654121
H	-3.755700	-0.552683	1.042145
H	1.991915	-2.485112	-1.130885
H	3.255069	0.330055	3.845750
H	4.159133	1.729536	4.407388
H	2.403109	1.792516	4.334892
H	3.872180	1.280649	-1.439396
H	-3.314794	1.886347	-2.441672
H	4.648088	-2.797062	-1.695575

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	1.729198
F2	C20	1.337364
F3	C20	1.341069
F4	C20	1.335672
O5	C11	1.417901
O5	C10	1.396878
N6	C9	1.396847
N6	C17	1.382025
N6	C19	1.369715
N7	C12	1.388670
N7	C9	1.265807
N8	C23	1.376536
N8	C19	1.296901
C9	C10	1.515484
C10	H24	1.095987
C10	H25	1.093519
C11	C13	1.512563
C11	H27	1.098015
C11	H26	1.097563
C12	C14	1.400461
C12	C15	1.392889
C13	C18	1.520633
C13	H28	1.093211
C13	H29	1.092789
C14	C20	1.497942
C14	C16	1.387265
C15	C21	1.383056
C15	H30	1.082078
C16	C22	1.384202
C16	H31	1.080605
C17	C23	1.352826
C17	H32	1.075296
C18	H33	1.091235
C18	H35	1.091089
C18	H34	1.089607
C19	H36	1.075465
C21	C22	1.384166
C21	H37	1.081102
C23	H38	1.077750

Solvation input


CPCM Dielectric	-0.02691462Eh
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	-1579.96928832	Eh
Nuclear Repulsion	2153.53223776	Eh
Electronic Energy	-3733.50152608	Eh
One Electron Energy	-6448.68956020	Eh
Two Electron Energy	2715.18803413	Eh
Potential Energy	-3154.88986234	Eh
Kinetic Energy	1574.92057402	Eh
Virial Ratio	2.00320569
Dispersion correction	-0.019144311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.61772	-34.73425	-1.11653
y	16.08518	-14.65733	1.42785
z	6.44025	-6.53957	-0.09932
μ [Debye]			4.61408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96928832	Eh
Final Single Point Energy	-1579.98843263
CPCM Dielectric	-0.02691462	Eh
Nuclear Repulsion	2153.53223776	Eh
Dispersion correction	-0.019144311	Eh

Report data

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