fenamidone_CONF1_gas

Title:	fenamidone_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/231858
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17N3OS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
fenamidone_CONF1_gas
S	-0.959594	-2.900076	-0.815799
O	0.058821	0.824759	2.270328
N	-0.636641	-0.808059	0.812627
N	1.287406	-1.702645	0.095315
N	-1.989019	-0.701534	0.896385
C	1.639596	-0.569513	0.946081
C	0.301213	-0.030483	1.465988
C	2.357674	0.505294	0.141013
C	2.505657	-1.045515	2.112174
C	0.022781	-1.767815	0.057946
C	2.810641	0.244163	-1.147236
C	2.601755	1.757525	0.700895
C	-2.598945	0.388138	0.250666
C	3.493385	1.217311	-1.863417
C	3.279635	2.728310	-0.018773
C	3.728560	2.462727	-1.304238
C	-2.001640	1.026331	-0.830022
C	-3.861019	0.791653	0.675706
C	0.365526	-3.818860	-1.627918
C	-2.666006	2.063352	-1.465966
C	-4.515038	1.825744	0.029234
C	-3.922092	2.470968	-1.045824
H	3.433447	-1.463276	1.725441
H	1.994831	-1.816748	2.689400
H	2.746114	-0.218995	2.778838
H	2.632929	-0.726692	-1.587204
H	2.249504	1.986718	1.697676
H	-2.326310	-0.871591	1.833135
H	3.841016	0.997208	-2.864509
H	3.454238	3.698436	0.427495
H	4.257867	3.221905	-1.864850
H	-1.021793	0.730072	-1.180284
H	-4.333621	0.299276	1.517807
H	1.029247	-4.273769	-0.897684
H	0.940640	-3.171727	-2.284880
H	-0.117699	-4.595947	-2.215906
H	-2.187987	2.557059	-2.301615
H	-5.493522	2.131570	0.375441
H	-4.431701	3.282429	-1.546703

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	1.805449
S1	C10	1.735081
O2	C7	1.198814
N3	C10	1.387628
N3	C7	1.382416
N3	N5	1.359150
N4	C6	1.460078
N4	C10	1.266854
N5	C13	1.405826
N5	H28	1.010042
C6	C7	1.533664
C6	C9	1.528533
C6	C8	1.522820
C8	C12	1.393243
C8	C11	1.390307
C9	H24	1.090382
C9	H25	1.088759
C9	H23	1.088522
C11	C14	1.387830
C11	H26	1.080608
C12	C15	1.385593
C12	H27	1.081750
C13	C18	1.391515
C13	C17	1.389946
C14	C16	1.385298
C14	H29	1.082348
C15	C16	1.387259
C15	H30	1.082029
C16	H31	1.082036
C17	C20	1.386081
C17	H32	1.081921
C18	C21	1.383839
C18	H33	1.083938
C19	H36	1.087704
C19	H35	1.086801
C19	H34	1.086605
C20	C22	1.385793
C20	H37	1.081923
C21	C22	1.386957
C21	H38	1.082044
C22	H39	1.081226

Total SCF energy

	Value	Units
Total Energy	-1295.78263398	Eh
Nuclear Repulsion	1918.99359828	Eh
Electronic Energy	-3214.77623226	Eh
One Electron Energy	-5581.72513804	Eh
Two Electron Energy	2366.94890578	Eh
Potential Energy	-2587.04826691	Eh
Kinetic Energy	1291.26563294	Eh
Virial Ratio	2.00349812
Dispersion correction	-0.019850462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.24088	-6.33866	-0.09778
y	1.72959	-2.39893	-0.66934
z	-3.22832	2.84253	-0.38579
μ [Debye]			1.97936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.78263398	Eh
Nuclear Repulsion	1918.99359828	Eh
Dispersion correction	-0.019850462	Eh

Report data

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