Fenamidone_0d

Title:	Fenamidone_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285343
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H18N3OS
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
Fenamidone_0d
C	2.255856	2.880849	-0.766196
S	0.723966	2.947232	0.181370
C	0.052101	1.378032	0.243609
N	-1.018593	1.161011	0.982619
C	-1.504908	-0.220977	0.928524
C	-1.459760	-0.857253	2.317755
C	-0.438053	-0.841320	0.028887
O	-0.300363	-1.959394	-0.338396
N	0.425588	0.226893	-0.352151
N	1.512056	0.067403	-1.177120
C	2.665082	-0.531730	-0.584297
C	3.561647	-1.183120	-1.420133
C	4.728204	-1.707961	-0.893683
C	5.007160	-1.587753	0.460934
C	4.108029	-0.936361	1.286523
C	2.935284	-0.401681	0.769350
C	-2.871964	-0.326934	0.257843
C	-3.542497	0.791303	-0.220967
C	-4.786658	0.656094	-0.820843
C	-5.361510	-0.595470	-0.955761
C	-4.687062	-1.716058	-0.492122
C	-3.449314	-1.585573	0.112430
H	2.630980	3.899382	-0.672996
H	2.068084	2.648844	-1.807281
H	2.966403	2.190341	-0.322541
H	-0.469780	-0.755704	2.762741
H	-1.695152	-1.916026	2.242700
H	-2.198302	-0.385185	2.964428
H	1.220432	-0.396657	-2.026144
H	3.346677	-1.284147	-2.477437
H	5.421830	-2.219806	-1.547516
H	5.918638	-2.003183	0.868134
H	4.313317	-0.839323	2.344483
H	2.244961	0.102967	1.434639
H	-3.111542	1.780695	-0.139740
H	-5.302916	1.535125	-1.183251
H	-6.331173	-0.700391	-1.423911
H	-5.125725	-2.698873	-0.601928
H	-2.929449	-2.471528	0.452392
H	-1.441607	1.872811	1.554454

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	S2	1.802491
C1	H23	1.089410
C1	H25	1.085591
C1	H24	1.083025
S2	C3	1.708117
C3	N9	1.348905
C3	N4	1.318946
N4	C5	1.466056
N4	H40	1.006278
C5	C6	1.528675
C5	C7	1.527204
C5	C17	1.526395
C6	H26	1.090131
C6	H28	1.089256
C6	H27	1.087218
C7	N9	1.425533
C7	O8	1.184882
N9	N10	1.373471
N10	C11	1.428240
N10	H29	1.010563
C11	C12	1.388078
C11	C16	1.386464
C12	C13	1.383280
C12	H30	1.083656
C13	C14	1.388256
C13	H31	1.081943
C14	C15	1.383599
C14	H32	1.081289
C15	C16	1.388770
C15	H33	1.082053
C16	H34	1.083432
C17	C22	1.392354
C17	C18	1.389002
C18	C19	1.387829
C18	H35	1.082228
C19	C20	1.383861
C19	H36	1.081923
C20	C21	1.387645
C20	H37	1.081859
C21	C22	1.383665
C21	H38	1.081854
C22	H39	1.082012

Total SCF energy

	Value	Units
Total Energy	-1296.15656906	Eh
Nuclear Repulsion	1914.07432963	Eh
Electronic Energy	-3210.23089869	Eh
One Electron Energy	-5549.73625055	Eh
Two Electron Energy	2339.50535186	Eh
Potential Energy	-2586.93216727	Eh
Kinetic Energy	1290.77559821	Eh
Virial Ratio	2.00416879
Dispersion correction	-0.021353906	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.44751	-1.30587	0.14164
y	-1.66524	3.41806	1.75281
z	2.35508	-2.05594	0.29913
μ [Debye]			4.53403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1296.15656906	Eh
Nuclear Repulsion	1914.07432963	Eh
Zero point vibrational energy	0.32701352	Eh
Dispersion correction	-0.021353906	Eh

Report data

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