triflumizole_E_CONF153_gas

Title:	triflumizole_E_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432990
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_CONF153_gas
Cl	-4.687275	1.948444	-0.319132
F	-1.113970	-2.944452	-0.247531
F	-0.451949	-1.917276	1.524483
F	-2.523931	-2.442179	1.292610
O	2.441792	1.606892	0.480695
N	2.747130	-1.094060	-0.607156
N	0.540698	-0.700250	-0.960652
N	4.860318	-1.736237	-0.570935
C	1.569027	-0.434181	-0.279955
C	1.639365	0.533813	0.877220
C	2.717428	2.536166	1.506974
C	-0.675174	-0.064961	-0.754523
C	1.514633	3.352039	1.957457
C	-1.702578	-0.676671	-0.027409
C	-0.918461	1.173290	-1.344226
C	-2.934575	-0.052222	0.104135
C	2.889775	-2.036553	-1.606570
C	0.821256	4.091019	0.822654
C	3.985019	-0.961180	-0.024282
C	-1.452171	-2.001744	0.629804
C	-2.145629	1.796600	-1.212930
C	-3.151305	1.179726	-0.487891
C	4.190335	-2.411602	-1.561435
H	2.046316	0.018723	1.761099
H	0.621770	0.843835	1.134915
H	3.479363	3.201003	1.095319
H	3.164385	2.025095	2.372593
H	0.795197	2.721692	2.488064
H	1.876087	4.067296	2.701391
H	-0.132025	1.641124	-1.921418
H	-3.730172	-0.516567	0.668681
H	2.061646	-2.336750	-2.222381
H	0.006129	4.707407	1.200330
H	1.514903	4.746806	0.294293
H	0.397459	3.402856	0.091892
H	4.181590	-0.273963	0.781554
H	-2.317392	2.759418	-1.673975
H	4.690410	-3.135636	-2.184001

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	1.725865
F2	C20	1.331463
F3	C20	1.344630
F4	C20	1.334902
O5	C11	1.411656
O5	C10	1.397362
N6	C9	1.389398
N6	C19	1.374688
N6	C17	1.381112
N7	C12	1.387237
N7	C9	1.261587
N8	C19	1.290617
N8	C23	1.373348
C9	C10	1.510303
C10	H24	1.100985
C10	H25	1.094541
C11	H27	1.100118
C11	C13	1.521611
C11	H26	1.091793
C12	C14	1.399444
C12	C15	1.392912
C13	C18	1.521394
C13	H29	1.093471
C13	H28	1.093832
C14	C16	1.387464
C14	C20	1.500150
C15	H30	1.081897
C15	C21	1.382641
C16	H31	1.080418
C16	C22	1.383894
C17	C23	1.354310
C17	H32	1.074774
C18	H34	1.091040
C18	H35	1.089580
C18	H33	1.089498
C19	H36	1.077162
C21	C22	1.384774
C21	H37	1.081242
C23	H38	1.077909

Total SCF energy

	Value	Units
Total Energy	-1579.95612862	Eh
Nuclear Repulsion	2162.71894253	Eh
Electronic Energy	-3742.67507115	Eh
One Electron Energy	-6467.04728396	Eh
Two Electron Energy	2724.37221281	Eh
Potential Energy	-3154.91057693	Eh
Kinetic Energy	1574.95444832	Eh
Virial Ratio	2.00317576
Dispersion correction	-0.019708297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.53813	-27.89627	-0.35814
y	26.46666	-25.01065	1.45600
z	4.07814	-3.57388	0.50426
μ [Debye]			4.02094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95612862	Eh
Final Single Point Energy	-1579.97583691
Nuclear Repulsion	2162.71894253	Eh
Dispersion correction	-0.019708297	Eh

Report data

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