triflumizole_E_CONF185_water

Title:	triflumizole_E_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211449
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_CONF185_water
Cl	-4.646118	1.964214	-0.197039
F	-1.168866	-2.991521	-0.316963
F	-0.442296	-2.029494	1.464333
F	-2.528606	-2.501898	1.269042
O	2.515077	1.439111	0.551175
N	2.719852	-1.208010	-0.568906
N	0.529680	-0.756816	-0.979578
N	4.794343	-1.946648	-0.416603
C	1.542979	-0.532781	-0.255814
C	1.616195	0.418302	0.910118
C	2.350112	2.633142	1.302886
C	-0.677249	-0.101788	-0.750421
C	1.299489	3.555723	0.708554
C	-1.703586	-0.716212	-0.024286
C	-0.904609	1.155948	-1.301345
C	-2.924593	-0.078457	0.145307
C	2.918645	-2.045939	-1.648978
C	1.196839	4.853264	1.496345
C	3.895353	-1.192914	0.133693
C	-1.466146	-2.059370	0.593666
C	-2.118824	1.796812	-1.132702
C	-3.122260	1.172428	-0.411258
C	4.194580	-2.481370	-1.534624
H	1.942820	-0.111466	1.813801
H	0.614422	0.803509	1.115694
H	3.322440	3.130650	1.302030
H	2.110752	2.400354	2.347681
H	1.561185	3.771312	-0.330479
H	0.323655	3.061997	0.692645
H	-0.118955	1.637384	-1.867932
H	-3.719672	-0.544144	0.709997
H	2.153504	-2.243545	-2.377863
H	2.150369	5.383741	1.517259
H	0.459353	5.522611	1.053871
H	0.896946	4.671529	2.529686
H	4.034713	-0.624489	1.037677
H	-2.273617	2.777815	-1.560168
H	4.721486	-3.153475	-2.192282

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	1.730595
F2	C20	1.336610
F3	C20	1.344330
F4	C20	1.334461
O5	C11	1.420561
O5	C10	1.406727
N6	C9	1.392477
N6	C17	1.381376
N6	C19	1.369553
N7	C12	1.392211
N7	C9	1.265228
N8	C23	1.376813
N8	C19	1.295810
C9	C10	1.506425
C10	H24	1.097261
C10	H25	1.092792
C11	C13	1.519274
C11	H27	1.096850
C11	H26	1.092216
C12	C14	1.399341
C12	C15	1.391801
C13	C18	1.521435
C13	H29	1.093741
C13	H28	1.092956
C14	C20	1.497436
C14	C16	1.387931
C15	C21	1.383281
C15	H30	1.081690
C16	C22	1.383311
C16	H31	1.080689
C17	C23	1.353029
C17	H32	1.075064
C18	H33	1.091358
C18	H35	1.091218
C18	H34	1.089814
C19	H36	1.076901
C21	C22	1.384637
C21	H37	1.081228
C23	H38	1.077900

Solvation input


CPCM Dielectric	-0.02710560Eh
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	-1579.96736274	Eh
Nuclear Repulsion	2153.43113601	Eh
Electronic Energy	-3733.39849875	Eh
One Electron Energy	-6448.46511632	Eh
Two Electron Energy	2715.06661757	Eh
Potential Energy	-3154.88920783	Eh
Kinetic Energy	1574.92184509	Eh
Virial Ratio	2.00320366
Dispersion correction	-0.019230879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.17696	-28.01919	-0.84223
y	29.23086	-27.11832	2.11254
z	3.31769	-2.71268	0.60501
μ [Debye]			5.98172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96736274	Eh
Final Single Point Energy	-1579.98659362
CPCM Dielectric	-0.0271056	Eh
Nuclear Repulsion	2153.43113601	Eh
Dispersion correction	-0.019230879	Eh

Report data

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