Fenamiphos_CONF529_gas

Title:	Fenamiphos_CONF529_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383689
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF529_gas
S	-4.907681	0.648325	0.397858
P	2.055826	0.158076	0.827711
O	0.793514	-0.862870	0.832409
O	1.699415	0.937751	-0.527496
O	2.254660	0.982808	2.030196
N	3.332521	-0.819560	0.489217
C	3.374390	-1.834434	-0.557056
C	3.102202	-3.225625	0.002607
C	4.709639	-1.769949	-1.286342
C	-0.512514	-0.459190	0.738732
C	-2.690147	-0.901213	-0.214515
C	-1.341448	-1.206411	-0.083654
C	2.447524	2.100108	-0.888651
C	-1.013231	0.615411	1.456787
C	-3.194075	0.200803	0.487827
C	-2.353811	0.935089	1.316239
C	-3.562481	-1.743508	-1.095424
C	1.725833	2.800161	-2.014978
C	-4.926269	1.596910	-1.147371
H	2.586956	-1.587201	-1.272801
H	3.984286	-0.942811	1.249936
H	3.869548	-3.511601	0.725596
H	2.135676	-3.264743	0.502397
H	3.106067	-3.974040	-0.790714
H	5.537923	-1.994574	-0.610690
H	4.878047	-0.778719	-1.705976
H	4.745013	-2.495311	-2.099605
H	-0.924145	-2.048292	-0.622518
H	2.548685	2.762782	-0.025874
H	3.454544	1.803829	-1.198734
H	-0.378029	1.184558	2.122050
H	-2.761803	1.771497	1.868216
H	-3.036592	-2.637112	-1.428344
H	-4.469615	-2.050778	-0.576735
H	-3.878566	-1.199368	-1.987110
H	0.730445	3.116317	-1.704805
H	2.284076	3.686912	-2.315412
H	1.624602	2.154786	-2.887012
H	-4.263880	2.457746	-1.085843
H	-5.946170	1.949312	-1.294634
H	-4.646800	0.984459	-2.002542

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	1.813254
S1	C15	1.773363
P2	N6	1.643259
P2	O5	1.471628
P2	O4	1.603592
P2	O3	1.623510
O3	C10	1.370198
O4	C13	1.428697
N6	C7	1.458221
N6	H21	1.009298
C7	C8	1.524048
C7	C9	1.522796
C7	H20	1.092459
C8	H22	1.092390
C8	H23	1.088803
C8	H24	1.090641
C9	H25	1.092253
C9	H27	1.090320
C9	H26	1.089491
C10	C14	1.386033
C10	C12	1.386286
C11	C15	1.400595
C11	C12	1.388978
C11	C17	1.498809
C12	H28	1.083180
C13	H29	1.092591
C13	H30	1.094542
C13	C18	1.509809
C14	C16	1.385317
C14	H31	1.081658
C15	C16	1.389779
C16	H32	1.081996
C17	H33	1.089001
C17	H35	1.091376
C17	H34	1.089195
C18	H38	1.089587
C18	H37	1.090056
C18	H36	1.089477
C19	H39	1.087926
C19	H41	1.088355
C19	H40	1.089069

Total SCF energy

	Value	Units
Total Energy	-1528.83039935	Eh
Nuclear Repulsion	1821.21253921	Eh
Electronic Energy	-3350.04293856	Eh
One Electron Energy	-5717.75419266	Eh
Two Electron Energy	2367.71125409	Eh
Potential Energy	-3052.59437785	Eh
Kinetic Energy	1523.76397850	Eh
Virial Ratio	2.00332494
Dispersion correction	-0.019055368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.57468	-8.76815	0.80653
y	-3.93789	3.57514	-0.36274
z	-18.48040	16.74880	-1.73160
μ [Debye]			4.94216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83039935	Eh
Final Single Point Energy	-1528.84945472
Nuclear Repulsion	1821.21253921	Eh
Dispersion correction	-0.019055368	Eh

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