triaziflam_CONF305_gas

Title:	triaziflam_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371383
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF305_gas
F	3.895216	-2.866280	1.394256
O	-1.858978	1.463250	0.432100
N	-1.485404	-2.003725	-0.616217
N	0.570523	-2.086556	0.402085
N	2.170192	-3.621177	-0.385400
N	0.034853	-3.501992	-1.416846
N	1.634723	-4.954050	-2.156200
C	-1.954189	-0.902374	0.195987
C	-1.448732	0.408227	-0.401763
C	2.699405	-2.179987	1.506202
C	-3.470298	-0.952050	0.292723
C	1.758210	-2.674548	0.424549
C	-0.255841	-2.543898	-0.539637
C	-1.576664	2.732154	0.067694
C	2.984333	-0.698423	1.315191
C	2.112653	-2.480477	2.877041
C	-0.871439	3.076825	-1.075572
C	-2.043522	3.730514	0.925284
C	-0.634278	4.421118	-1.371571
C	-1.812043	5.063372	0.643117
C	-1.104695	5.398809	-0.513800
C	1.259116	-3.997188	-1.296634
C	0.124723	4.780965	-2.616194
C	-2.309919	6.144121	1.558494
H	-1.522294	-1.014610	1.192135
H	-0.355753	0.371111	-0.478713
H	-1.855340	0.525926	-1.415932
H	-2.069168	-2.348017	-1.360098
H	-3.797561	-1.893854	0.732483
H	-3.936236	-0.855423	-0.691322
H	-3.845244	-0.141210	0.912941
H	2.066313	-0.119335	1.388997
H	3.430807	-0.509203	0.338523
H	3.677565	-0.347556	2.080040
H	1.946914	-3.550816	3.002770
H	1.160710	-1.970091	3.005915
H	2.794747	-2.147041	3.659682
H	-2.589941	3.442181	1.815061
H	-0.920618	6.442746	-0.741954
H	1.111276	4.315300	-2.629122
H	-0.401376	4.446357	-3.511836
H	0.267042	5.857199	-2.701970
H	-3.006835	6.807497	1.043996
H	-1.487866	6.761917	1.922897
H	2.549082	-5.356735	-2.074924
H	0.992501	-5.289388	-2.848455
H	-0.493185	2.320633	-1.751511
H	-2.824291	5.733869	2.426194

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C10	1.383291
O2	C14	1.350041
O2	C9	1.405953
N3	C8	1.446516
N3	H28	1.006318
N3	C13	1.345168
N4	C13	1.333746
N4	C12	1.325458
N5	C12	1.312194
N5	C22	1.342308
N6	C13	1.331143
N6	C22	1.326081
N7	C22	1.339970
N7	H45	1.002404
N7	H46	1.002057
C8	C11	1.520004
C8	H25	1.091532
C8	C9	1.526587
C9	H27	1.098964
C9	H26	1.096313
C10	C15	1.520757
C10	C16	1.521109
C10	C12	1.516711
C11	H31	1.087528
C11	H29	1.089718
C11	H30	1.093060
C14	C18	1.396474
C14	C17	1.386794
C15	H34	1.090262
C15	H32	1.087911
C15	H33	1.090424
C16	H35	1.090368
C16	H37	1.090394
C16	H36	1.087795
C17	C19	1.396776
C17	H47	1.082495
C18	H38	1.083242
C18	C20	1.381923
C19	C21	1.383092
C19	C23	1.501552
C20	C21	1.396895
C20	C24	1.501271
C21	H39	1.084317
C23	H41	1.091292
C23	H42	1.088987
C23	H40	1.091008
C24	H44	1.090978
C24	H43	1.091086
C24	H48	1.088939

Total SCF energy

	Value	Units
Total Energy	-1111.26369640	Eh
Nuclear Repulsion	2050.96364576	Eh
Electronic Energy	-3162.22734216	Eh
One Electron Energy	-5587.93087766	Eh
Two Electron Energy	2425.70353549	Eh
Potential Energy	-2217.76251412	Eh
Kinetic Energy	1106.49881772	Eh
Virial Ratio	2.00430627
Dispersion correction	-0.020379138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.00104	11.11490	-0.88614
y	22.98238	-22.99290	-0.01051
z	1.65878	-2.39677	-0.73799
μ [Debye]			2.93134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2636964	Eh
Final Single Point Energy	-1111.28407554
Nuclear Repulsion	2050.96364576	Eh
Dispersion correction	-0.020379138	Eh

Report data

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