fenamidone_CONF4_water

Title:	fenamidone_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422668
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenamidone_CONF4_water
S	-0.854582	-2.601147	-1.105828
O	0.086327	2.054112	0.223599
N	-0.485341	-0.025753	-0.549524
N	1.027814	-1.370319	0.414185
N	-1.634242	0.247289	-1.225880
C	1.348666	-0.004186	0.818545
C	0.279139	0.863421	0.157189
C	2.734357	0.407997	0.349865
C	1.215419	0.123942	2.337619
C	0.002817	-1.309823	-0.334315
C	3.204448	1.695088	0.611412
C	3.563389	-0.482927	-0.323164
C	-2.774375	0.551513	-0.465720
C	4.472263	2.079730	0.202806
C	4.837144	-0.098502	-0.723020
C	5.296302	1.183499	-0.465045
C	-3.804725	1.267680	-1.072591
C	-2.927527	0.100673	0.842847
C	0.133777	-4.002269	-0.547221
C	-4.973722	1.526690	-0.376175
C	-4.103263	0.370859	1.529386
C	-5.133371	1.080534	0.929702
H	1.929076	-0.538984	2.824645
H	0.210961	-0.148836	2.663837
H	1.414068	1.143243	2.664752
H	2.586574	2.410018	1.138207
H	3.223108	-1.486389	-0.533721
H	-1.478863	0.850136	-2.024749
H	4.817887	3.083802	0.410758
H	5.470346	-0.809143	-1.237998
H	6.288014	1.482414	-0.778235
H	-3.686874	1.623525	-2.089390
H	-2.145912	-0.459433	1.340704
H	0.117959	-4.090796	0.535901
H	1.157783	-3.931017	-0.904580
H	-0.328558	-4.887244	-0.979478
H	-5.763663	2.086561	-0.859586
H	-4.209688	0.014675	2.545711
H	-6.046694	1.285206	1.471645

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C19	1.803341
S1	C10	1.731440
O2	C7	1.208028
N3	C10	1.390485
N3	N5	1.360876
N3	C7	1.369125
N4	C6	1.460401
N4	C10	1.270642
N5	C13	1.403673
N5	H28	1.012798
C6	C9	1.530280
C6	C8	1.519768
C6	C7	1.527751
C8	C11	1.394989
C8	C12	1.390686
C9	H25	1.088785
C9	H24	1.090762
C9	H23	1.089023
C11	H26	1.081853
C11	C14	1.386457
C12	C15	1.389287
C12	H27	1.080306
C13	C17	1.393847
C13	C18	1.392501
C14	C16	1.388631
C14	H29	1.082063
C15	H30	1.082200
C15	C16	1.385967
C16	H31	1.082096
C17	H32	1.083695
C17	C20	1.385148
C18	C21	1.388053
C18	H33	1.082821
C19	H35	1.086909
C19	H36	1.088017
C19	H34	1.086849
C20	C22	1.389193
C20	H37	1.082196
C21	C22	1.387221
C21	H38	1.082178
C22	H39	1.081551

Solvation input


CPCM Dielectric	-0.03440297Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1295.79950235	Eh
Nuclear Repulsion	1900.06275978	Eh
Electronic Energy	-3195.86226213	Eh
One Electron Energy	-5544.55425391	Eh
Two Electron Energy	2348.69199178	Eh
Potential Energy	-2587.01414355	Eh
Kinetic Energy	1291.21464121	Eh
Virial Ratio	2.00355081
Dispersion correction	-0.019617199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.21430	-3.28532	-0.07102
y	-1.88522	0.66077	-1.22445
z	5.98736	-6.41468	-0.42732
μ [Debye]			3.30134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.79950235	Eh
Final Single Point Energy	-1295.81911955
CPCM Dielectric	-0.03440297	Eh
Nuclear Repulsion	1900.06275978	Eh
Dispersion correction	-0.019617199	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License