fentrazamide_CONF15_water

Title:	fentrazamide_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367712
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_CONF15_water
Cl	1.906092	2.143666	1.820183
O	-0.806658	-2.175671	-2.433898
O	1.317095	0.019513	-2.261074
N	-2.393369	-1.247627	-1.096019
N	-0.102916	-0.946053	-0.667152
N	1.763183	-0.236959	0.016427
N	-0.002213	-1.194272	0.654040
N	1.099127	-0.770583	1.055800
C	-2.783349	-0.247640	-0.088499
C	-3.780071	0.764336	-0.651435
C	-3.324294	-0.896785	1.182841
C	-4.096652	1.827609	0.396930
C	-3.650171	0.166536	2.226929
C	-4.623143	1.205219	1.683997
C	-3.452113	-1.983927	-1.794023
C	-1.146753	-1.503210	-1.479587
C	-3.792574	-1.460448	-3.178235
C	1.036536	-0.344994	-1.142747
C	3.040331	0.340596	0.150881
C	3.233406	1.450117	0.968388
C	4.104088	-0.189546	-0.563587
C	4.493957	2.010069	1.092642
C	5.359733	0.384995	-0.459618
C	5.553075	1.476659	0.374015
H	-1.891093	0.320166	0.174331
H	-4.709504	0.265821	-0.941943
H	-3.369535	1.232692	-1.548212
H	-2.592893	-1.602283	1.580223
H	-4.229479	-1.468420	0.954201
H	-4.824854	2.531747	-0.011055
H	-3.192074	2.405725	0.612954
H	-2.723946	0.662304	2.536115
H	-4.059691	-0.310999	3.119373
H	-4.802744	1.981462	2.431316
H	-5.590084	0.730186	1.487723
H	-3.160644	-3.033178	-1.852196
H	-4.335985	-1.952224	-1.159947
H	-2.950556	-1.529912	-3.864391
H	-4.603850	-2.061018	-3.590814
H	-4.127802	-0.424796	-3.152553
H	3.945467	-1.054875	-1.193253
H	4.644769	2.863607	1.738781
H	6.185835	-0.026605	-1.022134
H	6.533512	1.923056	0.468289

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	1.722883
O2	C16	1.215968
O3	C18	1.209229
N4	C16	1.329097
N4	C15	1.466385
N4	C9	1.472126
N5	N7	1.348073
N5	C18	1.373249
N5	C16	1.435294
N6	N8	1.343883
N6	C18	1.372360
N6	C19	1.408103
N7	N8	1.246545
C9	C11	1.526537
C9	C10	1.527890
C9	H25	1.089772
C10	C12	1.526382
C10	H27	1.091836
C10	H26	1.093964
C11	H28	1.091140
C11	C13	1.525440
C11	H29	1.094716
C12	H31	1.095055
C12	H30	1.092035
C12	C14	1.523517
C13	C14	1.523257
C13	H32	1.095114
C13	H33	1.091880
C14	H34	1.092381
C14	H35	1.095059
C15	H37	1.088250
C15	C17	1.518548
C15	H36	1.090535
C17	H38	1.088407
C17	H40	1.088858
C17	H39	1.090447
C19	C20	1.391629
C19	C21	1.386757
C20	C22	1.384909
C21	H41	1.081866
C21	C23	1.384757
C22	H42	1.081095
C22	C24	1.386608
C23	H43	1.080872
C23	C24	1.387103
C24	H44	1.081395

Solvation input


CPCM Dielectric	-0.04092360Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1506.26617285	Eh
Nuclear Repulsion	2286.24406918	Eh
Electronic Energy	-3792.51024203	Eh
One Electron Energy	-6601.98234896	Eh
Two Electron Energy	2809.47210693	Eh
Potential Energy	-3007.43721289	Eh
Kinetic Energy	1501.17104004	Eh
Virial Ratio	2.00339411
Dispersion correction	-0.023149294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.67453	39.01382	-0.66071
y	-2.44142	3.35318	0.91176
z	-4.05972	5.64641	1.58670
μ [Debye]			4.94538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.26617285	Eh
Final Single Point Energy	-1506.28932215
CPCM Dielectric	-0.0409236	Eh
Nuclear Repulsion	2286.24406918	Eh
Dispersion correction	-0.023149294	Eh

Report data

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