fentrazamide_CONF8_gas

Title:	fentrazamide_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367734
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_CONF8_gas
Cl	1.219417	2.586500	0.096009
O	-0.860132	-3.474459	0.451132
O	0.662688	-0.350661	-1.341713
N	-2.151048	-1.707843	-0.149261
N	0.038988	-1.394408	0.664493
N	1.827393	-0.271802	0.681020
N	0.628910	-1.535803	1.868736
N	1.673533	-0.857715	1.886601
C	-2.417056	-0.268655	-0.163110
C	-2.582871	0.282175	-1.578919
C	-3.616388	0.102058	0.710527
C	-2.769337	1.796084	-1.541273
C	-3.803322	1.616886	0.744156
C	-3.947989	2.193025	-0.659906
C	-3.203258	-2.620551	-0.590716
C	-1.034123	-2.292560	0.311933
C	-3.976671	-3.283587	0.539776
C	0.813853	-0.627782	-0.182378
C	2.943838	0.524578	0.380376
C	2.782725	1.869497	0.064138
C	4.213579	-0.032607	0.399983
C	3.886964	2.645909	-0.248931
C	5.319521	0.745457	0.106700
C	5.151781	2.081374	-0.226334
H	-1.552587	0.227140	0.278865
H	-3.457898	-0.169138	-2.059011
H	-1.712325	0.017834	-2.177670
H	-3.471902	-0.286832	1.721443
H	-4.527888	-0.360975	0.317906
H	-2.908316	2.174501	-2.555911
H	-1.851880	2.260996	-1.165082
H	-2.941461	2.076976	1.239312
H	-4.674715	1.866600	1.353018
H	-4.040059	3.280308	-0.613975
H	-4.876606	1.823494	-1.108287
H	-3.883282	-2.052883	-1.224453
H	-2.755139	-3.384701	-1.226483
H	-3.325450	-3.892629	1.162107
H	-4.476945	-2.553241	1.174227
H	-4.742413	-3.937351	0.120860
H	4.322925	-1.079490	0.649494
H	3.753220	3.688883	-0.499129
H	6.307204	0.306665	0.127100
H	6.010058	2.693687	-0.467203

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	1.720186
O2	C16	1.202720
O3	C18	1.201543
N4	C9	1.463630
N4	C15	1.461186
N4	C16	1.342429
N5	N7	1.348407
N5	C16	1.443102
N5	C18	1.380334
N6	N8	1.349219
N6	C18	1.378202
N6	C19	1.403944
N7	N8	1.245536
C9	C11	1.529401
C9	C10	1.528209
C9	H25	1.090166
C10	H26	1.095374
C10	C12	1.525814
C10	H27	1.089142
C11	C13	1.526689
C11	H28	1.092732
C11	H29	1.095163
C12	H31	1.095167
C12	H30	1.091790
C12	C14	1.524333
C13	H33	1.091969
C13	H32	1.095293
C13	C14	1.524551
C14	H34	1.092140
C14	H35	1.095412
C15	H37	1.090383
C15	H36	1.089175
C15	C17	1.521774
C17	H40	1.090531
C17	H38	1.087344
C17	H39	1.089132
C19	C20	1.390960
C19	C21	1.386752
C20	C22	1.385703
C21	H41	1.081747
C21	C23	1.383657
C22	C24	1.385270
C22	H42	1.080871
C23	H43	1.080959
C23	C24	1.386983
C24	H44	1.081473

Total SCF energy

	Value	Units
Total Energy	-1506.24994021	Eh
Nuclear Repulsion	2331.35284082	Eh
Electronic Energy	-3837.60278103	Eh
One Electron Energy	-6691.86972056	Eh
Two Electron Energy	2854.26693953	Eh
Potential Energy	-3007.46021790	Eh
Kinetic Energy	1501.21027769	Eh
Virial Ratio	2.00335707
Dispersion correction	-0.024751194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.60007	34.58524	-0.01483
y	-1.48988	2.83164	1.34176
z	-6.27488	5.90115	-0.37372
μ [Debye]			3.54051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.24994021	Eh
Final Single Point Energy	-1506.2746914
Nuclear Repulsion	2331.35284082	Eh
Dispersion correction	-0.024751194	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License