fentrazamide_CONF22_gas

Title:	fentrazamide_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367743
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_CONF22_gas
Cl	4.097178	-1.423388	0.088516
O	-1.208245	-3.095937	-0.116787
O	0.136827	0.421948	-1.345706
N	-2.491523	-1.250305	-0.436478
N	-0.301903	-1.074485	0.408790
N	1.506618	0.018835	0.501966
N	0.391335	-1.468563	1.498810
N	1.444749	-0.810418	1.566234
C	-2.816706	0.130958	-0.083282
C	-3.201064	0.963254	-1.303947
C	-3.891390	0.197817	1.004389
C	-3.483902	2.407138	-0.901692
C	-4.175670	1.646659	1.391735
C	-4.557076	2.486427	0.177980
C	-3.509572	-2.057330	-1.105928
C	-1.379616	-1.907184	-0.065875
C	-3.170309	-2.349719	-2.558141
C	0.405396	-0.131438	-0.311776
C	2.620952	0.836108	0.247522
C	3.881003	0.279418	0.045912
C	2.451401	2.209743	0.158482
C	4.966954	1.101742	-0.210541
C	3.531184	3.029099	-0.119538
C	4.788935	2.472675	-0.295709
H	-1.922317	0.583511	0.342954
H	-4.096809	0.546903	-1.777648
H	-2.395473	0.918802	-2.037070
H	-3.564054	-0.374247	1.876033
H	-4.818441	-0.267320	0.653938
H	-3.783262	2.981200	-1.780816
H	-2.560153	2.868271	-0.535969
H	-3.286660	2.077312	1.865282
H	-4.966461	1.678521	2.143990
H	-4.723312	3.524412	0.474209
H	-5.507708	2.125087	-0.228927
H	-3.654982	-2.987428	-0.556219
H	-4.451476	-1.514120	-1.050175
H	-3.047056	-1.430098	-3.129178
H	-2.253839	-2.930540	-2.643079
H	-3.972646	-2.927941	-3.017316
H	1.466608	2.630502	0.307857
H	5.943760	0.662911	-0.357240
H	3.390485	4.098409	-0.193066
H	5.639784	3.106323	-0.505762

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	1.717002
O2	C16	1.202121
O3	C18	1.203070
N4	C9	1.462320
N4	C15	1.461464
N4	C16	1.343568
N5	N7	1.350563
N5	C18	1.381602
N5	C16	1.442276
N6	N8	1.350613
N6	C18	1.377479
N6	C19	1.405140
N7	N8	1.243938
C9	C11	1.530505
C9	C10	1.526588
C9	H25	1.089226
C10	H27	1.090148
C10	H26	1.095491
C10	C12	1.525322
C11	H28	1.092781
C11	H29	1.094802
C11	C13	1.526432
C12	C14	1.524362
C12	H31	1.095312
C12	H30	1.091798
C13	C14	1.524428
C13	H32	1.095467
C13	H33	1.091903
C14	H34	1.092153
C14	H35	1.095373
C15	H36	1.090141
C15	C17	1.519708
C15	H37	1.088746
C17	H38	1.089485
C17	H40	1.090379
C17	H39	1.088340
C19	C21	1.386921
C19	C20	1.392221
C20	C22	1.386100
C21	C23	1.383680
C21	H41	1.081281
C22	H42	1.080853
C22	C24	1.385064
C23	H43	1.081030
C23	C24	1.386572
C24	H44	1.081469

Total SCF energy

	Value	Units
Total Energy	-1506.24872057	Eh
Nuclear Repulsion	2294.06392156	Eh
Electronic Energy	-3800.31264213	Eh
One Electron Energy	-6617.29707436	Eh
Two Electron Energy	2816.98443223	Eh
Potential Energy	-3007.46238558	Eh
Kinetic Energy	1501.21366501	Eh
Virial Ratio	2.00335399
Dispersion correction	-0.023806450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.56196	44.99447	-0.56749
y	16.56885	-14.56168	2.00717
z	-8.23664	8.03965	-0.19699
μ [Debye]			5.32540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.24872057	Eh
Final Single Point Energy	-1506.27252702
Nuclear Repulsion	2294.06392156	Eh
Dispersion correction	-0.023806450	Eh

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