triaziflam_CONF150_gas

Title:	triaziflam_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371422
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_CONF150_gas
F	1.944749	-2.304741	3.075552
O	-1.961793	1.294252	-0.380936
N	-1.032569	-1.384310	-0.456802
N	0.750984	-2.119910	0.790126
N	2.530035	-3.193344	-0.314155
N	0.692730	-2.374632	-1.566060
N	2.452123	-3.410621	-2.585973
C	-1.718318	-0.810277	0.679225
C	-1.449310	0.684685	0.780567
C	2.621155	-2.987981	2.078470
C	-3.204549	-1.137593	0.616273
C	1.912582	-2.735946	0.761042
C	0.172657	-1.971957	-0.409020
C	-1.803848	2.621756	-0.561494
C	2.560219	-4.473432	2.402272
C	4.048044	-2.468059	2.035382
C	-1.178295	3.464563	0.344136
C	-2.321650	3.137688	-1.751175
C	-1.066494	4.828473	0.064526
C	-2.217045	4.485380	-2.036886
C	-1.584640	5.325657	-1.117875
C	1.869248	-2.976540	-1.457997
C	-0.391283	5.732690	1.054703
C	-2.770977	5.048279	-3.313303
H	-1.287084	-1.264270	1.571872
H	-1.930171	1.087737	1.681418
H	-0.369810	0.852561	0.872531
H	-1.401816	-1.212514	-1.377587
H	-3.678824	-0.715302	-0.269761
H	-3.721999	-0.737252	1.488108
H	-3.354648	-2.216254	0.602735
H	1.526162	-4.812620	2.470643
H	3.049326	-4.674152	3.356147
H	3.059536	-5.052830	1.628020
H	4.067789	-1.395960	1.838046
H	4.611338	-2.966922	1.250394
H	4.543588	-2.648478	2.989813
H	-2.806064	2.462877	-2.446581
H	-1.498171	6.384357	-1.335595
H	-0.316913	6.752612	0.680279
H	-0.939787	5.767362	1.997533
H	0.619106	5.389731	1.281847
H	-3.529881	5.806258	-3.113444
H	-3.229567	4.276540	-3.929807
H	3.353537	-3.845602	-2.542112
H	2.011392	-3.247776	-3.471061
H	-0.768931	3.087109	1.272609
H	-1.989277	5.524262	-3.907134

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	1.385105
O2	C14	1.349005
O2	C9	1.408297
N3	H28	1.006828
N3	C8	1.445795
N3	C13	1.341709
N4	C12	1.315164
N4	C13	1.339516
N5	C12	1.321556
N5	C22	1.338663
N6	C13	1.330926
N6	C22	1.325958
N7	H45	1.001838
N7	C22	1.341827
N7	H46	1.002069
C8	C11	1.523148
C8	C9	1.522349
C8	H25	1.090363
C9	H26	1.097821
C9	H27	1.096339
C10	C12	1.516975
C10	C15	1.521554
C10	C16	1.519272
C11	H30	1.090011
C11	H29	1.090102
C11	H31	1.089138
C14	C18	1.396297
C14	C17	1.386292
C15	H32	1.090411
C15	H33	1.090592
C15	H34	1.088341
C16	H35	1.090288
C16	H37	1.090437
C16	H36	1.087369
C17	H47	1.082641
C17	C19	1.396758
C18	C20	1.381610
C18	H38	1.083336
C19	C21	1.383380
C19	C23	1.501322
C20	C24	1.500978
C20	C21	1.396633
C21	H39	1.084308
C23	H42	1.090918
C23	H40	1.089020
C23	H41	1.091324
C24	H48	1.090986
C24	H43	1.091060
C24	H44	1.089019

Total SCF energy

	Value	Units
Total Energy	-1111.26479956	Eh
Nuclear Repulsion	2042.62822547	Eh
Electronic Energy	-3153.89302503	Eh
One Electron Energy	-5571.59004397	Eh
Two Electron Energy	2417.69701894	Eh
Potential Energy	-2217.77192709	Eh
Kinetic Energy	1106.50712753	Eh
Virial Ratio	2.00429972
Dispersion correction	-0.019949778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.45505	5.62972	0.17467
y	13.63840	-13.76791	-0.12951
z	-0.38966	-0.34770	-0.73736
μ [Debye]			1.95403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26479956	Eh
Final Single Point Energy	-1111.28474933
Nuclear Repulsion	2042.62822547	Eh
Dispersion correction	-0.019949778	Eh

Report data

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