triflumizole_E_CONF76_octanol

Title:	triflumizole_E_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211510
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_CONF76_octanol
Cl	-4.953275	1.643174	-0.610762
F	-0.959817	-2.760671	0.354217
F	-0.221933	-1.306413	1.758679
F	-2.259678	-1.971357	1.867361
O	2.707769	1.643097	0.519653
N	2.728673	-0.756243	-1.031991
N	0.470381	-0.637508	-0.965862
N	4.833777	-1.260780	-1.451030
C	1.561985	-0.014817	-0.836466
C	1.741591	1.445452	-0.468611
C	2.377916	1.137378	1.804551
C	-0.777109	-0.047151	-0.850201
C	1.277765	1.908005	2.514331
C	-1.695777	-0.540178	0.087401
C	-1.191429	0.957769	-1.722528
C	-2.974870	-0.011000	0.164763
C	2.784762	-2.129284	-1.171900
C	1.580091	3.390922	2.665138
C	4.005925	-0.293266	-1.214613
C	-1.284913	-1.643943	1.014189
C	-2.470358	1.479984	-1.656297
C	-3.353004	0.995814	-0.707011
C	4.084711	-2.413162	-1.420337
H	0.767028	1.856430	-0.189266
H	2.066773	1.997030	-1.354583
H	3.302419	1.204774	2.381095
H	2.121101	0.072129	1.753054
H	0.314324	1.770702	2.015004
H	1.163186	1.449304	3.500245
H	-0.509393	1.321911	-2.479939
H	-3.683075	-0.377089	0.894425
H	1.913387	-2.751571	-1.072345
H	1.648867	3.894298	1.700309
H	0.799758	3.892647	3.237414
H	2.524669	3.551662	3.189133
H	4.266614	0.750830	-1.172019
H	-2.769021	2.258243	-2.345131
H	4.528770	-3.383270	-1.580462

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	1.728932
F2	C20	1.337285
F3	C20	1.340939
F4	C20	1.336140
O5	C11	1.419689
O5	C10	1.396148
N6	C9	1.396103
N6	C17	1.381290
N6	C19	1.370792
N7	C12	1.384966
N7	C9	1.263363
N8	C23	1.374782
N8	C19	1.295112
C9	C10	1.516562
C10	H24	1.093942
C10	H25	1.093128
C11	C13	1.519206
C11	H27	1.096978
C11	H26	1.091628
C12	C14	1.402185
C12	C15	1.393729
C13	C18	1.520916
C13	H28	1.093800
C13	H29	1.093417
C14	C20	1.498680
C14	C16	1.386396
C15	C21	1.383024
C15	H30	1.082333
C16	C22	1.384431
C16	H31	1.080732
C17	C23	1.353579
C17	H32	1.075382
C18	H35	1.092079
C18	H33	1.090419
C18	H34	1.090022
C19	H36	1.076991
C21	C22	1.383701
C21	H37	1.081378
C23	H38	1.078860

Solvation input


CPCM Dielectric	-0.02332231Eh
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	-1579.97747402	Eh
Nuclear Repulsion	2175.33943634	Eh
Electronic Energy	-3755.31691036	Eh
One Electron Energy	-6492.23836623	Eh
Two Electron Energy	2736.92145586	Eh
Potential Energy	-3154.90379596	Eh
Kinetic Energy	1574.92632194	Eh
Virial Ratio	2.00320723
Dispersion correction	-0.020185208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.19170	-28.21447	-1.02277
y	19.79554	-18.20813	1.58741
z	5.04684	-5.13114	-0.08430
μ [Debye]			4.80463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97747402	Eh
Final Single Point Energy	-1579.99765923
CPCM Dielectric	-0.02332231	Eh
Nuclear Repulsion	2175.33943634	Eh
Dispersion correction	-0.020185208	Eh

Report data

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