triflumizole_E_CONF175_octanol

Title:	triflumizole_E_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211617
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_CONF175_octanol
Cl	-5.106736	1.485094	0.598939
F	-2.575166	-2.381379	-1.693994
F	-0.559534	-1.652042	-1.834591
F	-1.114576	-2.987409	-0.242012
O	2.258379	1.734834	-0.445499
N	2.565492	-0.974689	0.443311
N	0.341247	-0.758330	0.824781
N	4.679850	-1.574904	0.264695
C	1.347671	-0.346220	0.186192
C	1.363260	0.742361	-0.856348
C	2.477414	2.715543	-1.442614
C	-0.921843	-0.193866	0.704552
C	3.514437	3.704853	-0.958981
C	-1.899673	-0.771032	-0.114641
C	-1.265752	0.907461	1.484703
C	-3.185707	-0.249546	-0.148795
C	2.774937	-1.963421	1.384869
C	3.109329	4.462325	0.296365
C	3.761963	-0.788746	-0.199103
C	-1.542576	-1.949342	-0.967179
C	-2.546245	1.428530	1.454148
C	-3.500001	0.844408	0.637394
C	4.076977	-2.311335	1.257090
H	0.350089	1.138340	-0.985152
H	1.654412	0.303883	-1.821757
H	1.537331	3.233160	-1.678358
H	2.820747	2.237697	-2.370214
H	4.464119	3.186763	-0.798652
H	3.685881	4.409818	-1.776445
H	-0.521961	1.351070	2.133140
H	-3.944314	-0.686657	-0.782822
H	1.993341	-2.312844	2.035756
H	3.863730	5.204509	0.560264
H	2.165638	4.993100	0.153685
H	2.991839	3.799667	1.153987
H	3.900519	-0.075029	-0.993534
H	-2.793338	2.284093	2.067881
H	4.619605	-3.053674	1.820880

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	1.730189
F2	C20	1.334600
F3	C20	1.344307
F4	C20	1.336650
O5	C11	1.415629
O5	C10	1.398227
N6	C9	1.394335
N6	C17	1.381300
N6	C19	1.370698
N7	C12	1.388694
N7	C9	1.261158
N8	C23	1.375003
N8	C19	1.294477
C9	C10	1.507362
C10	H25	1.099567
C10	H24	1.095402
C11	C13	1.512631
C11	H26	1.098753
C11	H27	1.098479
C12	C14	1.400125
C12	C15	1.392778
C13	C18	1.521108
C13	H28	1.093626
C13	H29	1.092985
C14	C20	1.497583
C14	C16	1.388163
C15	C21	1.382790
C15	H30	1.081889
C16	C22	1.383333
C16	H31	1.080991
C17	C23	1.353765
C17	H32	1.075473
C18	H34	1.092077
C18	H33	1.090688
C18	H35	1.090154
C19	H36	1.076898
C21	C22	1.384896
C21	H37	1.081532
C23	H38	1.078597

Solvation input


CPCM Dielectric	-0.02258291Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97975907	Eh
Nuclear Repulsion	2128.35487960	Eh
Electronic Energy	-3708.33463867	Eh
One Electron Energy	-6398.50264462	Eh
Two Electron Energy	2690.16800594	Eh
Potential Energy	-3154.90211188	Eh
Kinetic Energy	1574.92235281	Eh
Virial Ratio	2.00321121
Dispersion correction	-0.018039006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.04211	-36.63072	-0.58861
y	28.87384	-26.97726	1.89658
z	1.62532	-2.07293	-0.44762
μ [Debye]			5.17419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97975907	Eh
Final Single Point Energy	-1579.99779808
CPCM Dielectric	-0.02258291	Eh
Nuclear Repulsion	2128.3548796	Eh
Dispersion correction	-0.018039006	Eh

Report data

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