triaziflam_CONF96_gas

Title:	triaziflam_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371361
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_CONF96_gas
F	3.574385	-2.166558	2.144792
O	-2.781049	1.223825	0.640748
N	-1.470571	-1.203110	-0.573189
N	0.328178	-1.647876	0.785198
N	2.485613	-1.668337	-0.155495
N	0.599427	-1.220403	-1.526043
N	2.715308	-1.209006	-2.379842
C	-2.413531	-1.193122	0.524116
C	-2.349750	0.089485	1.356122
C	2.193065	-2.143538	2.215660
C	-3.810534	-1.452579	-0.020831
C	1.645178	-1.791595	0.844737
C	-0.144933	-1.362890	-0.431901
C	-1.933702	1.918509	-0.156499
C	1.795470	-1.088959	3.236387
C	1.716849	-3.532662	2.612624
C	-0.548465	1.861393	-0.088360
C	-2.544904	2.767326	-1.078743
C	0.227495	2.629760	-0.953332
C	-1.784074	3.550670	-1.930834
C	-0.394617	3.469193	-1.864823
C	1.899494	-1.374578	-1.327537
C	1.723008	2.507027	-0.913500
C	-2.442175	4.486382	-2.903479
H	-2.141032	-2.006402	1.201742
H	-3.038561	-0.009351	2.198611
H	-1.349754	0.211447	1.778678
H	-1.770087	-0.865318	-1.473453
H	-4.123040	-0.673696	-0.717464
H	-4.539340	-1.475772	0.788794
H	-3.851420	-2.411378	-0.536740
H	2.214186	-1.335184	4.212593
H	0.712895	-1.033815	3.328592
H	2.165895	-0.104950	2.946393
H	2.050419	-4.278634	1.890645
H	0.629989	-3.564185	2.657991
H	2.113700	-3.803687	3.591401
H	-3.627091	2.809952	-1.113585
H	0.208579	4.070195	-2.536389
H	2.210486	3.382821	-1.341544
H	2.091221	2.385495	0.105666
H	2.055173	1.635429	-1.481624
H	-2.320993	5.525097	-2.589742
H	-3.511169	4.293781	-2.989037
H	3.694745	-1.396555	-2.275322
H	2.326405	-1.066021	-3.292944
H	-0.043716	1.221191	0.623866
H	-2.007408	4.398112	-3.899916

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	1.383328
O2	C14	1.355059
O2	C9	1.408725
N3	C8	1.446842
N3	H28	1.007119
N3	C13	1.342687
N4	C12	1.326156
N4	C13	1.336556
N5	C22	1.342949
N5	C12	1.312245
N6	C22	1.324141
N6	C13	1.330985
N7	H46	1.002719
N7	C22	1.341757
N7	H45	1.002694
C8	C9	1.530158
C8	H25	1.093095
C8	C11	1.521809
C9	H27	1.092438
C9	H26	1.092711
C10	C16	1.521193
C10	C12	1.517720
C10	C15	1.520560
C11	H29	1.090695
C11	H31	1.089555
C11	H30	1.089582
C14	C18	1.394486
C14	C17	1.388087
C15	H32	1.090380
C15	H34	1.090681
C15	H33	1.087893
C16	H35	1.090411
C16	H37	1.090390
C16	H36	1.088263
C17	H47	1.082541
C17	C19	1.393082
C18	H38	1.083586
C18	C20	1.385117
C19	C23	1.501069
C19	C21	1.386538
C20	C21	1.393408
C20	C24	1.501563
C21	H39	1.084458
C23	H41	1.090436
C23	H40	1.089895
C23	H42	1.092145
C24	H43	1.091808
C24	H44	1.089570
C24	H48	1.090734

Total SCF energy

	Value	Units
Total Energy	-1111.25979620	Eh
Nuclear Repulsion	2198.15476828	Eh
Electronic Energy	-3309.41456448	Eh
One Electron Energy	-5882.38156414	Eh
Two Electron Energy	2572.96699966	Eh
Potential Energy	-2217.75397163	Eh
Kinetic Energy	1106.49417543	Eh
Virial Ratio	2.00430696
Dispersion correction	-0.025915775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.09168	11.48278	-0.60890
y	7.58077	-7.80271	-0.22194
z	-0.18340	-0.37711	-0.56051
μ [Debye]			2.17794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2597962	Eh
Final Single Point Energy	-1111.28571197
Nuclear Repulsion	2198.15476828	Eh
Dispersion correction	-0.025915775	Eh

Report data

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