fentrazamide_CONF14_octanol

Title:	fentrazamide_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367732
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_CONF14_octanol
Cl	2.496463	0.330105	2.658669
O	-1.064397	-2.721814	-2.015395
O	0.215506	0.992585	-1.363861
N	-2.379945	-1.081602	-1.162575
N	-0.080655	-1.218964	-0.635785
N	1.757235	-0.284159	-0.170863
N	0.722928	-2.111317	-0.021559
N	1.795839	-1.552336	0.272056
C	-2.621887	-0.023101	-0.171140
C	-3.026146	1.299322	-0.821566
C	-3.653643	-0.446554	0.874058
C	-3.170540	2.386729	0.239536
C	-3.802087	0.641896	1.934386
C	-4.172635	1.983570	1.314317
C	-3.513272	-1.559803	-1.960897
C	-1.233452	-1.736451	-1.330474
C	-4.141700	-2.853501	-1.469374
C	0.571125	-0.018823	-0.806984
C	2.838384	0.603072	-0.012428
C	3.277946	0.961238	1.258818
C	3.447359	1.143563	-1.135528
C	4.340962	1.837621	1.403439
C	4.495128	2.037224	-0.991017
C	4.943130	2.376954	0.276999
H	-1.690115	0.140376	0.369605
H	-3.981918	1.185767	-1.342594
H	-2.289466	1.591203	-1.569680
H	-3.349213	-1.387914	1.337496
H	-4.624719	-0.618492	0.399381
H	-3.475290	3.322309	-0.234837
H	-2.194517	2.576486	0.699345
H	-2.859467	0.742512	2.483425
H	-4.553978	0.338119	2.666148
H	-4.229292	2.753546	2.087479
H	-5.171797	1.915099	0.870302
H	-4.262324	-0.770702	-1.964428
H	-3.186294	-1.672054	-2.995295
H	-4.984193	-3.103897	-2.115781
H	-3.446054	-3.690202	-1.499222
H	-4.523824	-2.762981	-0.453516
H	3.104861	0.856187	-2.120777
H	4.688319	2.107038	2.391468
H	4.963775	2.458652	-1.869635
H	5.766594	3.068012	0.397231

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	1.722971
O2	C16	1.211873
O3	C18	1.208107
N4	C9	1.470341
N4	C15	1.466433
N4	C16	1.330963
N5	N7	1.348819
N5	C18	1.376396
N5	C16	1.441987
N6	C18	1.371827
N6	N8	1.343853
N6	C19	1.407538
N7	N8	1.244913
C9	C10	1.528163
C9	C11	1.528487
C9	H25	1.089646
C10	H27	1.089755
C10	C12	1.526185
C10	H26	1.094470
C11	H28	1.092525
C11	H29	1.094472
C11	C13	1.526779
C12	C14	1.523774
C12	H30	1.092343
C12	H31	1.095469
C13	C14	1.523772
C13	H32	1.095491
C13	H33	1.092289
C14	H34	1.092636
C14	H35	1.095519
C15	C17	1.519925
C15	H37	1.090639
C15	H36	1.088013
C17	H40	1.089119
C17	H38	1.091025
C17	H39	1.088523
C19	C21	1.387204
C19	C20	1.391964
C20	C22	1.385267
C21	H41	1.081945
C21	C23	1.384678
C22	H42	1.081408
C22	C24	1.386490
C23	H43	1.081296
C23	C24	1.387079
C24	H44	1.081716

Solvation input


CPCM Dielectric	-0.03052856Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1506.27442585	Eh
Nuclear Repulsion	2299.19690951	Eh
Electronic Energy	-3805.47133537	Eh
One Electron Energy	-6627.82056512	Eh
Two Electron Energy	2822.34922975	Eh
Potential Energy	-3007.43678461	Eh
Kinetic Energy	1501.16235875	Eh
Virial Ratio	2.00340541
Dispersion correction	-0.023661294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.89187	40.42645	-0.46543
y	7.52050	-5.45541	2.06508
z	-5.78189	6.33711	0.55522
μ [Debye]			5.56268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27442585	Eh
Final Single Point Energy	-1506.29808715
CPCM Dielectric	-0.03052856	Eh
Nuclear Repulsion	2299.19690951	Eh
Dispersion correction	-0.023661294	Eh

Report data

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