triflumizole_E_CONF71_gas

Title:	triflumizole_E_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211674
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_CONF71_gas
Cl	-4.451850	2.041923	-0.365306
F	0.143881	-1.222676	1.737975
F	-1.916649	-1.793371	1.944201
F	-0.709097	-2.676039	0.402616
O	1.183948	1.487464	0.392920
N	2.858670	-1.365952	-1.063192
N	0.681049	-0.744296	-1.171486
N	3.865613	-3.064585	-2.051587
C	1.818623	-0.508438	-0.694468
C	2.224357	0.590753	0.261821
C	1.190912	2.250782	1.576095
C	-0.496721	-0.057453	-0.927487
C	-0.070627	3.087147	1.621101
C	-1.360869	-0.434784	0.105659
C	-0.905484	0.942612	-1.806628
C	-2.576279	0.215701	0.274300
C	4.177201	-1.345557	-0.646529
C	-0.133779	3.937243	2.881519
C	2.743435	-2.438706	-1.910934
C	-0.966272	-1.534703	1.042683
C	-2.111777	1.590839	-1.637974
C	-2.943037	1.230181	-0.589186
C	4.768314	-2.395332	-1.268022
H	3.135052	1.077518	-0.118251
H	2.496890	0.116102	1.217300
H	2.077646	2.900422	1.615316
H	1.237187	1.590814	2.454508
H	-0.111128	3.725507	0.735639
H	-0.938402	2.425595	1.567453
H	-0.254736	1.217162	-2.625324
H	-3.243533	-0.063827	1.076783
H	4.573508	-0.616122	0.037004
H	-0.120517	3.321554	3.782224
H	0.707440	4.629589	2.942569
H	-1.046694	4.530459	2.906552
H	1.804858	-2.688134	-2.377199
H	-2.406059	2.375780	-2.320929
H	5.796557	-2.710653	-1.194436

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	1.727878
F2	C20	1.346563
F3	C20	1.335238
F4	C20	1.333594
O5	C11	1.408050
O5	C10	1.379757
N6	C9	1.397493
N6	C17	1.382949
N6	C19	1.372132
N7	C12	1.385074
N7	C9	1.255886
N8	C23	1.369943
N8	C19	1.292591
C9	C10	1.512392
C10	H25	1.101139
C10	H24	1.100346
C11	C13	1.514270
C11	H26	1.099940
C11	H27	1.099686
C12	C14	1.398757
C12	C15	1.392877
C13	C18	1.521613
C13	H29	1.092503
C13	H28	1.092331
C14	C20	1.497846
C14	C16	1.388810
C15	C21	1.379777
C15	H30	1.081256
C16	C22	1.381770
C16	H31	1.080436
C17	C23	1.355616
C17	H32	1.075338
C18	H34	1.091201
C18	H33	1.091109
C18	H35	1.089011
C19	H36	1.077286
C21	C22	1.386010
C21	H37	1.081278
C23	H38	1.078019

Total SCF energy

	Value	Units
Total Energy	-1579.95350286	Eh
Nuclear Repulsion	2198.07812617	Eh
Electronic Energy	-3778.03162904	Eh
One Electron Energy	-6538.22194232	Eh
Two Electron Energy	2760.19031329	Eh
Potential Energy	-3154.90944159	Eh
Kinetic Energy	1574.95593872	Eh
Virial Ratio	2.00317315
Dispersion correction	-0.020206983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.31326	-20.57163	0.74163
y	23.03204	-21.22261	1.80943
z	5.78619	-5.09222	0.69397
μ [Debye]			5.27424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95350286	Eh
Final Single Point Energy	-1579.97370984
Nuclear Repulsion	2198.07812617	Eh
Dispersion correction	-0.020206983	Eh

Report data

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