triflumizole_E_CONF43_gas

Title:	triflumizole_E_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211691
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_CONF43_gas
Cl	-4.965938	1.637818	-0.472699
F	-0.055190	-1.154589	1.747432
F	-2.081497	-1.811152	2.018904
F	-0.880734	-2.667256	0.458294
O	2.676410	1.860416	0.274735
N	2.730916	-0.637123	-1.157389
N	0.473041	-0.568939	-1.011859
N	4.843416	-1.112494	-1.596689
C	1.556164	0.081025	-0.959218
C	1.706121	1.567764	-0.678926
C	2.419416	1.374703	1.580299
C	-0.780587	-0.004567	-0.866529
C	1.270730	2.069623	2.294463
C	-1.637028	-0.463812	0.144075
C	-1.267006	0.942426	-1.766943
C	-2.918010	0.051682	0.265040
C	2.812290	-2.012833	-1.266917
C	1.155067	1.588150	3.734671
C	4.005107	-0.158131	-1.367909
C	-1.163057	-1.528538	1.090904
C	-2.548983	1.448844	-1.654782
C	-3.368257	1.007452	-0.630613
C	4.114602	-2.274682	-1.527759
H	0.721463	1.965462	-0.413884
H	2.007941	2.074469	-1.600935
H	3.346705	1.542206	2.130878
H	2.252503	0.289501	1.571610
H	1.434409	3.149763	2.271356
H	0.322298	1.883096	1.783255
H	-0.635067	1.267345	-2.583572
H	-3.577167	-0.288197	1.050563
H	1.948450	-2.640235	-1.142038
H	0.342839	2.095790	4.252965
H	0.954415	0.517696	3.782301
H	2.071475	1.778934	4.295071
H	4.250630	0.889802	-1.333447
H	-2.907523	2.182234	-2.363702
H	4.578360	-3.236939	-1.672431

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	1.724785
F2	C20	1.340983
F3	C20	1.335884
F4	C20	1.332884
O5	C11	1.416496
O5	C10	1.391609
N6	C9	1.391061
N6	C17	1.382460
N6	C19	1.377430
N7	C12	1.382469
N7	C9	1.264270
N8	C23	1.373536
N8	C19	1.290702
C9	C10	1.520343
C10	H24	1.094515
C10	H25	1.094507
C11	C13	1.520665
C11	H27	1.097998
C11	H26	1.091357
C12	C14	1.402041
C12	C15	1.394326
C13	C18	1.522955
C13	H29	1.093457
C13	H28	1.092716
C14	C20	1.501591
C14	C16	1.386103
C15	C21	1.382933
C15	H30	1.082498
C16	C22	1.385068
C16	H31	1.080302
C17	C23	1.353743
C17	H32	1.074917
C18	H35	1.090986
C18	H34	1.090138
C18	H33	1.089055
C19	H36	1.076862
C21	C22	1.383820
C21	H37	1.081194
C23	H38	1.077933

Total SCF energy

	Value	Units
Total Energy	-1579.95554451	Eh
Nuclear Repulsion	2184.96742342	Eh
Electronic Energy	-3764.92296793	Eh
One Electron Energy	-6511.50100605	Eh
Two Electron Energy	2746.57803812	Eh
Potential Energy	-3154.90337951	Eh
Kinetic Energy	1574.94783500	Eh
Virial Ratio	2.00317960
Dispersion correction	-0.020439041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.49070	-26.26012	-0.76942
y	15.49394	-14.41341	1.08052
z	5.94076	-5.95398	-0.01322
μ [Debye]			3.37180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95554451	Eh
Final Single Point Energy	-1579.97598355
Nuclear Repulsion	2184.96742342	Eh
Dispersion correction	-0.020439041	Eh

Report data

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