fentrazamide_CONF4_water

Title:	fentrazamide_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367700
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_CONF4_water
Cl	3.511812	-1.690728	-1.264090
O	-1.741858	1.482588	1.376064
O	0.990768	0.342759	2.120987
N	-2.389713	-0.116655	-0.128238
N	-0.152728	0.519403	0.083947
N	1.955426	0.535842	0.002196
N	0.228793	0.654196	-1.200447
N	1.474191	0.664052	-1.246755
C	-3.822192	0.119908	0.110218
C	-4.598632	0.261696	-1.197356
C	-4.442090	-0.943712	1.012875
C	-6.058812	0.595324	-0.903030
C	-5.904300	-0.611644	1.295574
C	-6.697685	-0.449145	0.004615
C	-1.989145	-1.356467	-0.808496
C	-1.517445	0.663119	0.508078
C	-1.412923	-2.410162	0.121802
C	0.937011	0.459378	0.918503
C	3.335224	0.526664	0.281768
C	4.164504	-0.452591	-0.257868
C	3.861553	1.493691	1.125649
C	5.520987	-0.445018	0.022529
C	5.213392	1.487156	1.426046
C	6.040292	0.523652	0.868022
H	-3.894102	1.076793	0.628234
H	-4.555791	-0.666173	-1.775184
H	-4.150042	1.044911	-1.811952
H	-3.879435	-1.009165	1.947010
H	-4.383736	-1.925066	0.531256
H	-6.611467	0.676235	-1.841175
H	-6.115298	1.577847	-0.423169
H	-5.959505	0.315837	1.874925
H	-6.344305	-1.393556	1.917938
H	-7.730517	-0.173216	0.228784
H	-6.737851	-1.409328	-0.520278
H	-2.880948	-1.753038	-1.286903
H	-1.300040	-1.137784	-1.621779
H	-2.126871	-2.698113	0.892289
H	-1.169928	-3.300311	-0.458698
H	-0.496276	-2.086624	0.615024
H	3.211486	2.255405	1.535595
H	6.165793	-1.198867	-0.407610
H	5.619330	2.240889	2.086107
H	7.098869	0.520158	1.088778

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	1.723796
O2	C16	1.214615
O3	C18	1.209321
N4	C16	1.331840
N4	C9	1.471333
N4	C15	1.469809
N5	C16	1.436313
N5	N7	1.346624
N5	C18	1.373906
N6	C19	1.407866
N6	N8	1.344583
N6	C18	1.372091
N7	N8	1.246298
C9	H25	1.090477
C9	C10	1.527322
C9	C11	1.526549
C10	C12	1.526454
C10	H27	1.091965
C10	H26	1.093920
C11	H29	1.094723
C11	H28	1.092462
C11	C13	1.525859
C12	H31	1.094901
C12	H30	1.091829
C12	C14	1.524104
C13	H33	1.091938
C13	C14	1.523956
C13	H32	1.094950
C14	H34	1.092305
C14	H35	1.095024
C15	H36	1.086947
C15	H37	1.088171
C15	C17	1.519131
C17	H40	1.090040
C17	H39	1.090134
C17	H38	1.089168
C19	C21	1.387191
C19	C20	1.392068
C20	C22	1.385181
C21	C23	1.384828
C21	H41	1.082059
C22	H42	1.081241
C22	C24	1.386671
C23	H43	1.081009
C23	C24	1.386901
C24	H44	1.081356

Solvation input


CPCM Dielectric	-0.04042052Eh
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	-1506.26566387	Eh
Nuclear Repulsion	2248.73106369	Eh
Electronic Energy	-3754.99672756	Eh
One Electron Energy	-6527.03953767	Eh
Two Electron Energy	2772.04281011	Eh
Potential Energy	-3007.42930475	Eh
Kinetic Energy	1501.16364088	Eh
Virial Ratio	2.00339871
Dispersion correction	-0.023092611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.74988	47.84413	0.09424
y	-5.44062	4.27141	-1.16921
z	3.04293	-4.33697	-1.29404
μ [Debye]			4.43940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.26566387	Eh
Final Single Point Energy	-1506.28875648
CPCM Dielectric	-0.04042052	Eh
Nuclear Repulsion	2248.73106369	Eh
Dispersion correction	-0.023092611	Eh

Report data

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