fentrazamide_CONF19_water

Title:	fentrazamide_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367709
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_CONF19_water
Cl	3.013873	1.759420	1.893255
O	-1.720330	-0.944062	2.027424
O	0.621002	1.180828	-0.355061
N	-2.162428	-0.502112	-0.174124
N	0.015518	-0.890236	0.565307
N	2.072231	-0.541857	0.252643
N	0.707774	-1.954440	1.013327
N	1.921774	-1.755594	0.809049
C	-3.570116	-0.156682	0.077376
C	-3.918350	1.212176	-0.505129
C	-4.530290	-1.235015	-0.417743
C	-5.361098	1.577361	-0.169655
C	-5.970634	-0.857101	-0.085848
C	-6.333755	0.509647	-0.653946
C	-1.745425	-0.748645	-1.561001
C	-1.388460	-0.785236	0.870456
C	-1.561382	-2.218541	-1.892646
C	0.862263	0.081033	0.088705
C	3.335879	-0.031199	-0.105892
C	3.870151	1.059417	0.572472
C	4.042153	-0.619539	-1.143974
C	5.102777	1.571955	0.202671
C	5.282988	-0.120678	-1.502933
C	5.804426	0.978230	-0.835424
H	-3.682915	-0.086223	1.159540
H	-3.796164	1.209309	-1.592390
H	-3.235955	1.966474	-0.107861
H	-4.275473	-2.194511	0.038228
H	-4.434437	-1.357762	-1.501183
H	-5.603870	2.545262	-0.612994
H	-5.462575	1.697539	0.913912
H	-6.100986	-0.845400	1.001134
H	-6.646753	-1.622758	-0.471640
H	-7.355832	0.775078	-0.374792
H	-6.309359	0.466718	-1.747899
H	-2.520889	-0.331649	-2.199087
H	-0.849616	-0.180917	-1.803702
H	-0.776011	-2.687045	-1.300259
H	-2.481000	-2.782314	-1.740814
H	-1.278966	-2.313975	-2.941315
H	3.614664	-1.466016	-1.664570
H	5.514870	2.423133	0.726749
H	5.834663	-0.582305	-2.309669
H	6.768148	1.379339	-1.117950

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	1.722697
O2	C16	1.214059
O3	C18	1.210241
N4	C9	1.471108
N4	C15	1.469047
N4	C16	1.330539
N5	N7	1.346280
N5	C16	1.440588
N5	C18	1.373860
N6	N8	1.343645
N6	C18	1.370726
N6	C19	1.409300
N7	N8	1.247023
C9	H25	1.090306
C9	C10	1.527858
C9	C11	1.526394
C10	H26	1.094109
C10	C12	1.525590
C10	H27	1.091994
C11	H28	1.092462
C11	C13	1.525636
C11	H29	1.094576
C12	H31	1.094924
C12	H30	1.091934
C12	C14	1.523356
C13	H32	1.094833
C13	H33	1.091880
C13	C14	1.524005
C14	H34	1.092255
C14	H35	1.095067
C15	C17	1.518043
C15	H36	1.087375
C15	H37	1.087976
C17	H40	1.090217
C17	H38	1.089599
C17	H39	1.089307
C19	C20	1.391067
C19	C21	1.386572
C20	C22	1.385213
C21	H41	1.081800
C21	C23	1.384697
C22	H42	1.081195
C22	C24	1.386529
C23	C24	1.387467
C23	H43	1.080864
C24	H44	1.081420

Solvation input


CPCM Dielectric	-0.03986279Eh
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	-1506.26599568	Eh
Nuclear Repulsion	2264.45075352	Eh
Electronic Energy	-3770.71674921	Eh
One Electron Energy	-6558.62559349	Eh
Two Electron Energy	2787.90884429	Eh
Potential Energy	-3007.42994020	Eh
Kinetic Energy	1501.16394452	Eh
Virial Ratio	2.00339873
Dispersion correction	-0.023337281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.89293	45.34275	0.44983
y	-5.41580	5.28882	-0.12698
z	-20.34779	17.30651	-3.04128
μ [Debye]			7.82108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.26599568	Eh
Final Single Point Energy	-1506.28933296
CPCM Dielectric	-0.03986279	Eh
Nuclear Repulsion	2264.45075352	Eh
Dispersion correction	-0.023337281	Eh

Report data

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