fentrazamide_CONF5_gas

Title:	fentrazamide_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367737
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20ClN5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fentrazamide_CONF5_gas
Cl	2.667689	-0.605836	-2.037139
O	-1.915106	1.316960	1.946816
O	0.749019	-1.191006	0.534276
N	-2.159951	0.179900	-0.020413
N	-0.078438	1.001058	0.636808
N	2.017025	0.772120	0.522091
N	0.495888	2.215446	0.740766
N	1.731784	2.083958	0.651843
C	-3.539334	-0.210572	0.274874
C	-4.556421	0.492041	-0.622908
C	-3.711670	-1.728398	0.231309
C	-5.977599	0.095722	-0.232066
C	-5.135793	-2.117534	0.617521
C	-6.163902	-1.416948	-0.263881
C	-1.640199	-0.050381	-1.366774
C	-1.483613	0.853738	0.925619
C	-1.515306	1.213358	-2.204156
C	0.872495	0.003845	0.556964
C	3.336528	0.305575	0.418550
C	3.748946	-0.381107	-0.718645
C	4.232323	0.531797	1.452796
C	5.046143	-0.861015	-0.806103
C	5.534347	0.073999	1.356983
C	5.934275	-0.631588	0.231682
H	-3.731504	0.113651	1.298407
H	-4.388615	0.224549	-1.672283
H	-4.428635	1.574275	-0.545559
H	-2.987221	-2.195742	0.901416
H	-3.499611	-2.109632	-0.773358
H	-6.693535	0.583322	-0.896986
H	-6.190958	0.467767	0.775368
H	-5.313276	-1.851251	1.664659
H	-5.252933	-3.201239	0.552900
H	-7.175456	-1.678806	0.053770
H	-6.062144	-1.773190	-1.294764
H	-0.698077	-0.594848	-1.332513
H	-2.335078	-0.731568	-1.855258
H	-1.160637	0.958741	-3.203297
H	-2.475055	1.718226	-2.308620
H	-0.808414	1.925411	-1.780438
H	3.896905	1.071074	2.328366
H	5.357859	-1.400483	-1.689278
H	6.229905	0.255820	2.164237
H	6.947277	-1.002373	0.154123

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	C20	1.719897
O2	C16	1.201501
O3	C18	1.201428
N4	C15	1.461458
N4	C9	1.463680
N4	C16	1.344049
N5	N7	1.347366
N5	C16	1.442093
N5	C18	1.380247
N6	N8	1.348746
N6	C19	1.403379
N6	C18	1.378917
N7	N8	1.246048
C9	C11	1.528199
C9	H25	1.090720
C9	C10	1.527790
C10	C12	1.526294
C10	H27	1.092494
C10	H26	1.095855
C11	C13	1.526012
C11	H28	1.091916
C11	H29	1.095292
C12	H31	1.094926
C12	H30	1.091988
C12	C14	1.524432
C13	H32	1.094945
C13	H33	1.091931
C13	C14	1.524696
C14	H35	1.095437
C14	H34	1.092114
C15	C17	1.521132
C15	H37	1.088802
C15	H36	1.088674
C17	H40	1.089152
C17	H38	1.090368
C17	H39	1.089460
C19	C21	1.386827
C19	C20	1.390983
C20	C22	1.385886
C21	H41	1.081641
C21	C23	1.383483
C22	H42	1.080829
C22	C24	1.385068
C23	H43	1.080980
C23	C24	1.387119
C24	H44	1.081513

Total SCF energy

	Value	Units
Total Energy	-1506.24904232	Eh
Nuclear Repulsion	2280.63983551	Eh
Electronic Energy	-3786.88887783	Eh
One Electron Energy	-6590.44631657	Eh
Two Electron Energy	2803.55743874	Eh
Potential Energy	-3007.46630158	Eh
Kinetic Energy	1501.21725926	Eh
Virial Ratio	2.00335180
Dispersion correction	-0.023906488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.96779	42.40112	0.43333
y	-7.04539	6.33283	-0.71256
z	-3.89460	2.91899	-0.97560
μ [Debye]			3.26235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.24904232	Eh
Final Single Point Energy	-1506.27294881
Nuclear Repulsion	2280.63983551	Eh
Dispersion correction	-0.023906488	Eh

Report data

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