triflumizole_E_CONF160_gas

Title:	triflumizole_E_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211783
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_CONF160_gas
Cl	-4.782107	1.921171	-0.147579
F	-2.430024	-2.274194	1.702761
F	-1.185859	-2.945101	0.085720
F	-0.348076	-1.739792	1.660170
O	2.418980	1.610294	0.003527
N	2.602711	-1.182389	-0.850376
N	0.373287	-0.798902	-1.031197
N	4.709327	-1.839435	-0.954280
C	1.461920	-0.479793	-0.479841
C	1.644332	0.592861	0.567714
C	2.854240	2.588237	0.921672
C	-0.818982	-0.139413	-0.769307
C	1.757834	3.516816	1.420880
C	-1.760959	-0.664199	0.123037
C	-1.130988	1.027915	-1.461943
C	-2.977869	-0.024868	0.312002
C	2.646680	-2.223599	-1.756606
C	2.329759	4.598560	2.326811
C	3.891818	-1.003616	-0.407391
C	-1.435832	-1.912615	0.888686
C	-2.344127	1.664182	-1.275648
C	-3.264758	1.134427	-0.387003
C	3.945011	-2.606699	-1.798774
H	2.124324	0.154039	1.456251
H	0.657264	0.944275	0.883383
H	3.614327	3.168773	0.394493
H	3.353495	2.111467	1.779667
H	1.254858	3.970409	0.563383
H	0.995509	2.955244	1.968262
H	-0.411460	1.428345	-2.163216
H	-3.707322	-0.421159	1.003593
H	1.761992	-2.577281	-2.253912
H	1.548256	5.268515	2.682244
H	2.816632	4.170167	3.204485
H	3.070074	5.206499	1.804545
H	4.166592	-0.241106	0.302052
H	-2.571731	2.569610	-1.821081
H	4.381237	-3.396206	-2.388882

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	1.725873
F2	C20	1.334869
F3	C20	1.331641
F4	C20	1.344719
O5	C11	1.410253
O5	C10	1.397697
N6	C9	1.390087
N6	C17	1.381052
N6	C19	1.374770
N7	C12	1.387450
N7	C9	1.261327
N8	C23	1.373333
N8	C19	1.290737
C9	C10	1.510375
C10	H24	1.101115
C10	H25	1.094277
C11	C13	1.521044
C11	H27	1.101236
C11	H26	1.092095
C12	C14	1.399642
C12	C15	1.392748
C13	C18	1.522491
C13	H29	1.093677
C13	H28	1.092718
C14	C20	1.500156
C14	C16	1.387560
C15	C21	1.382479
C15	H30	1.081595
C16	C22	1.383791
C16	H31	1.080484
C17	C23	1.354329
C17	H32	1.074745
C18	H34	1.091273
C18	H35	1.091063
C18	H33	1.088999
C19	H36	1.077140
C21	C22	1.384880
C21	H37	1.081250
C23	H38	1.077888

Total SCF energy

	Value	Units
Total Energy	-1579.95622414	Eh
Nuclear Repulsion	2135.83384589	Eh
Electronic Energy	-3715.79007002	Eh
One Electron Energy	-6413.30423163	Eh
Two Electron Energy	2697.51416161	Eh
Potential Energy	-3154.90541216	Eh
Kinetic Energy	1574.94918802	Eh
Virial Ratio	2.00317917
Dispersion correction	-0.018294622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.61362	-31.90048	-0.28686
y	27.42969	-25.90958	1.52011
z	3.74870	-3.32959	0.41911
μ [Debye]			4.07376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95622414	Eh
Final Single Point Energy	-1579.97451876
Nuclear Repulsion	2135.83384589	Eh
Dispersion correction	-0.018294622	Eh

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