triflumizole_E_CONF151_octanol

Title:	triflumizole_E_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432915
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF151_octanol
Cl	-5.090872	1.558201	-0.280802
F	-0.345550	-1.640456	1.638790
F	-2.371705	-2.349833	1.703186
F	-1.077057	-2.954353	0.100943
O	2.293857	1.795600	-0.010830
N	2.545142	-0.914729	-0.915944
N	0.291418	-0.714411	-1.077064
N	4.671398	-1.499318	-0.939836
C	1.352995	-0.295616	-0.539736
C	1.462593	0.790095	0.499560
C	2.370129	2.951802	0.805527
C	-0.953137	-0.148134	-0.829101
C	3.081869	2.740682	2.131245
C	-1.847833	-0.729287	0.076991
C	-1.364053	0.965932	-1.556573
C	-3.119177	-0.198767	0.246993
C	2.672418	-1.894706	-1.880341
C	3.222290	4.053254	2.888080
C	3.794461	-0.724813	-0.385763
C	-1.416252	-1.920062	0.876343
C	-2.630440	1.496038	-1.390791
C	-3.501741	0.908021	-0.489175
C	3.982650	-2.236062	-1.874563
H	1.849049	0.348446	1.427365
H	0.462224	1.174005	0.728904
H	1.362705	3.354392	0.981291
H	2.911176	3.689598	0.209387
H	2.535443	2.027907	2.754714
H	4.071061	2.311217	1.949021
H	-0.685304	1.414233	-2.269931
H	-3.813969	-0.639001	0.948178
H	1.836494	-2.243175	-2.460427
H	2.249565	4.503704	3.094313
H	3.719721	3.900062	3.845814
H	3.810600	4.779980	2.325014
H	3.998068	-0.012913	0.395949
H	-2.929338	2.362470	-1.964712
H	4.475615	-2.968168	-2.494265

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	1.729593
F2	C20	1.343841
F3	C20	1.334640
F4	C20	1.336434
O5	C11	1.417413
O5	C10	1.400906
N6	C19	1.370386
N6	C17	1.380803
N6	C9	1.395008
N7	C12	1.389630
N7	C9	1.261371
N8	C23	1.375093
N8	C19	1.294555
C9	C10	1.506956
C10	H25	1.095775
C10	H24	1.097827
C11	C13	1.519432
C11	H27	1.091997
C11	H26	1.099034
C12	C15	1.392555
C12	C14	1.399722
C13	H28	1.093318
C13	H29	1.093685
C13	C18	1.521632
C14	C16	1.388045
C14	C20	1.497722
C15	H30	1.081921
C15	C21	1.382835
C16	H31	1.080834
C16	C22	1.383213
C17	H32	1.075500
C17	C23	1.353981
C18	H35	1.091459
C18	H34	1.090027
C18	H33	1.091619
C19	H36	1.076722
C21	C22	1.384861
C21	H37	1.081402
C23	H38	1.078436

Solvation input


CPCM Dielectric	-0.02263339Eh
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	-1579.97774820	Eh
Nuclear Repulsion	2127.15788972	Eh
Electronic Energy	-3707.13563792	Eh
One Electron Energy	-6395.99993593	Eh
Two Electron Energy	2688.86429801	Eh
Potential Energy	-3154.90175667	Eh
Kinetic Energy	1574.92400847	Eh
Virial Ratio	2.00320888
Dispersion correction	-0.018132099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.65806	-35.33397	-0.67591
y	26.82570	-24.87610	1.94960
z	5.86300	-5.29788	0.56512
μ [Debye]			5.43798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9777482	Eh
Final Single Point Energy	-1579.9958803
CPCM Dielectric	-0.02263339	Eh
Nuclear Repulsion	2127.15788972	Eh
Dispersion correction	-0.018132099	Eh

Report data

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