fentrazamide_CONF31_octanol

Title:	fentrazamide_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367721
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_CONF31_octanol
Cl	1.249474	2.323447	-0.797442
O	-1.044350	-3.328171	1.055610
O	0.862547	-0.885830	-1.336111
N	-2.124939	-1.725424	-0.155671
N	-0.021526	-1.316063	0.789517
N	1.767165	-0.202259	0.706633
N	0.402492	-1.087614	2.044845
N	1.449807	-0.412395	1.995852
C	-2.312564	-0.272328	-0.351883
C	-3.240660	0.049158	-1.518300
C	-2.787200	0.428633	0.922074
C	-3.280995	1.559224	-1.741266
C	-2.840806	1.937633	0.705151
C	-3.720935	2.300331	-0.484564
C	-3.199345	-2.663104	-0.484748
C	-1.123894	-2.220231	0.574951
C	-4.297397	-2.748220	0.560123
C	0.865400	-0.811688	-0.131036
C	2.918517	0.516946	0.336070
C	2.804014	1.700134	-0.387170
C	4.169931	0.047406	0.705916
C	3.940196	2.401043	-0.757309
C	5.305254	0.759029	0.357046
C	5.187528	1.927944	-0.380860
H	-1.349499	0.155645	-0.629631
H	-4.255892	-0.304673	-1.315306
H	-2.895167	-0.452056	-2.425567
H	-2.120905	0.199103	1.757431
H	-3.777892	0.057979	1.200278
H	-3.954786	1.783785	-2.570873
H	-2.288207	1.907969	-2.045060
H	-1.825193	2.311509	0.535858
H	-3.202197	2.427363	1.612045
H	-3.698222	3.379130	-0.656434
H	-4.761241	2.043484	-0.257941
H	-3.615372	-2.376010	-1.447568
H	-2.751403	-3.643988	-0.633768
H	-3.901208	-3.001138	1.543665
H	-4.856418	-1.816734	0.645625
H	-5.004255	-3.529004	0.276232
H	4.245556	-0.874436	1.267871
H	3.850342	3.316732	-1.325479
H	6.279581	0.394434	0.651759
H	6.071106	2.483065	-0.666129

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	1.724366
O2	C16	1.210327
O3	C18	1.207357
N4	C9	1.478239
N4	C15	1.463518
N4	C16	1.334441
N5	N7	1.344555
N5	C18	1.374209
N5	C16	1.441795
N6	C18	1.373417
N6	N8	1.344232
N6	C19	1.407190
N7	N8	1.247072
C9	C10	1.524875
C9	C11	1.529573
C9	H25	1.089862
C10	C12	1.526971
C10	H26	1.094120
C10	H27	1.092572
C11	H28	1.092911
C11	C13	1.525454
C11	H29	1.093733
C12	H31	1.095236
C12	C14	1.523839
C12	H30	1.092094
C13	H33	1.092198
C13	C14	1.523679
C13	H32	1.095405
C14	H35	1.095247
C14	H34	1.092640
C15	H37	1.088574
C15	H36	1.087439
C15	C17	1.518130
C17	H38	1.090086
C17	H39	1.089716
C17	H40	1.090810
C19	C20	1.391446
C19	C21	1.386828
C20	C22	1.385347
C21	H41	1.082269
C21	C23	1.384585
C22	C24	1.386136
C22	H42	1.081377
C23	C24	1.387345
C23	H43	1.081249
C24	H44	1.081780

Solvation input


CPCM Dielectric	-0.03100998Eh
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	-1506.27277980	Eh
Nuclear Repulsion	2346.72854830	Eh
Electronic Energy	-3853.00132810	Eh
One Electron Energy	-6722.80947329	Eh
Two Electron Energy	2869.80814519	Eh
Potential Energy	-3007.43210977	Eh
Kinetic Energy	1501.15932997	Eh
Virial Ratio	2.00340633
Dispersion correction	-0.025357880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.82057	33.78722	-0.03335
y	0.37961	1.48508	1.86470
z	-3.76772	3.07121	-0.69650
μ [Debye]			5.06024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.2727798	Eh
Final Single Point Energy	-1506.29813768
CPCM Dielectric	-0.03100998	Eh
Nuclear Repulsion	2346.7285483	Eh
Dispersion correction	-0.025357880	Eh

Report data

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