triflumizole_E_CONF215_gas

Title:	triflumizole_E_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211743
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_CONF215_gas
Cl	-4.593200	2.064084	0.250920
F	-0.476470	-1.876997	-1.720170
F	-1.283897	-2.992231	-0.065001
F	-2.583241	-2.296645	-1.627158
O	2.403325	1.634913	0.135151
N	2.687174	-1.316799	0.614258
N	0.466579	-0.899947	0.849530
N	3.875155	-3.021336	1.359496
C	1.562893	-0.548776	0.333329
C	1.764983	0.625516	-0.593814
C	2.673082	2.803515	-0.608964
C	-0.703636	-0.179094	0.660979
C	1.449539	3.667801	-0.875494
C	-1.734473	-0.683963	-0.139668
C	-0.902680	1.027045	1.328841
C	-2.927106	0.012043	-0.266044
C	4.009562	-1.031422	0.330017
C	1.831859	4.953661	-1.595361
C	2.682921	-2.537983	1.242902
C	-1.522957	-1.969313	-0.884076
C	-2.094591	1.718175	1.208614
C	-3.103442	1.207593	0.409695
C	4.712780	-2.089939	0.800369
H	0.786790	0.936482	-0.974333
H	2.360485	0.309178	-1.463149
H	3.163891	2.548756	-1.560548
H	3.398141	3.368701	-0.019207
H	0.715325	3.124172	-1.476058
H	0.962475	3.898500	0.074945
H	-0.113138	1.414937	1.958464
H	-3.723737	-0.366965	-0.889777
H	4.326005	-0.113036	-0.129674
H	0.957210	5.575896	-1.778784
H	2.537625	5.545028	-1.010091
H	2.295595	4.749652	-2.561730
H	1.764643	-3.003392	1.561703
H	-2.236076	2.651660	1.735622
H	5.780523	-2.235699	0.773027

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	1.725736
F2	C20	1.342651
F3	C20	1.332064
F4	C20	1.335485
O5	C11	1.411420
O5	C10	1.399197
N6	C9	1.390248
N6	C17	1.382369
N6	C19	1.373500
N7	C12	1.387294
N7	C9	1.261622
N8	C23	1.371765
N8	C19	1.291761
C9	C10	1.509767
C10	H25	1.100198
C10	H24	1.094695
C11	C13	1.521541
C11	H26	1.100594
C11	H27	1.092227
C12	C14	1.399483
C12	C15	1.392993
C13	C18	1.522437
C13	H28	1.093289
C13	H29	1.092606
C14	C20	1.500336
C14	C16	1.386639
C15	C21	1.383028
C15	H30	1.081786
C16	C22	1.384578
C16	H31	1.080422
C17	C23	1.355066
C17	H32	1.074656
C18	H35	1.091119
C18	H34	1.091037
C18	H33	1.088959
C19	H36	1.077717
C21	C22	1.384466
C21	H37	1.081272
C23	H38	1.077993

Total SCF energy

	Value	Units
Total Energy	-1579.95501684	Eh
Nuclear Repulsion	2139.67744010	Eh
Electronic Energy	-3719.63245695	Eh
One Electron Energy	-6420.98291678	Eh
Two Electron Energy	2701.35045983	Eh
Potential Energy	-3154.90825582	Eh
Kinetic Energy	1574.95323897	Eh
Virial Ratio	2.00317583
Dispersion correction	-0.018754696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.61205	-31.35590	0.25615
y	30.44767	-28.22712	2.22055
z	-2.45145	1.71256	-0.73889
μ [Debye]			5.98398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95501684	Eh
Final Single Point Energy	-1579.97377154
Nuclear Repulsion	2139.6774401	Eh
Dispersion correction	-0.018754696	Eh

Report data

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