Fenamiphos_CONF304_gas

Title:	Fenamiphos_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383712
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_CONF304_gas
S	-4.596003	-1.276243	0.205794
P	1.931559	1.004291	0.104048
O	0.586158	1.418628	-0.706250
O	2.908959	1.849294	-0.836388
O	1.937685	1.289432	1.550548
N	2.251365	-0.581060	-0.228576
C	2.171525	-1.675392	0.734424
C	3.396797	-2.568658	0.592492
C	0.878587	-2.467332	0.583423
C	-0.601792	0.793080	-0.425094
C	-2.461356	-0.507014	-1.259942
C	-1.241349	0.121213	-1.456284
C	4.294690	1.932016	-0.492685
C	-1.175146	0.838279	0.833276
C	-3.043624	-0.464124	0.016476
C	-2.390502	0.204032	1.044898
C	-3.141861	-1.213192	-2.393286
C	4.581488	3.111316	0.409018
C	-5.056221	-0.896065	1.901945
H	2.189218	-1.217005	1.723712
H	2.259319	-0.865357	-1.197605
H	3.383569	-3.367880	1.334035
H	3.431587	-3.039373	-0.392996
H	4.315092	-1.997401	0.726129
H	0.808698	-2.920899	-0.408065
H	0.004357	-1.831810	0.722293
H	0.829347	-3.273814	1.316290
H	-0.782601	0.102187	-2.437551
H	4.634132	0.999336	-0.030229
H	4.826593	2.031539	-1.439577
H	-0.685359	1.360740	1.643221
H	-2.819158	0.248144	2.035840
H	-4.119716	-0.775140	-2.604276
H	-2.549195	-1.156976	-3.304843
H	-3.307783	-2.269130	-2.168841
H	5.654753	3.182864	0.588998
H	4.255606	4.043733	-0.050480
H	4.080856	3.004454	1.369643
H	-6.035566	-1.345284	2.055134
H	-5.141357	0.176835	2.068267
H	-4.364958	-1.329844	2.622966

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	C15	1.762175
S1	C19	1.798128
P2	O5	1.474349
P2	O4	1.598049
P2	N6	1.651137
P2	O3	1.624303
O3	C10	1.371708
O4	C13	1.430114
N6	H21	1.009904
N6	C7	1.459899
C7	H20	1.090469
C7	C9	1.523699
C7	C8	1.522945
C8	H24	1.089706
C8	H23	1.092689
C8	H22	1.090329
C9	H25	1.092546
C9	H27	1.090840
C9	H26	1.089702
C10	C14	1.383572
C10	C12	1.387008
C11	C15	1.403609
C11	C17	1.498747
C11	C12	1.386231
C12	H28	1.083373
C13	H29	1.094979
C13	H30	1.090610
C13	C18	1.511975
C14	C16	1.387135
C14	H31	1.081142
C15	C16	1.389479
C16	H32	1.080582
C17	H34	1.088738
C17	H33	1.092065
C17	H35	1.092205
C18	H36	1.090601
C18	H38	1.088509
C18	H37	1.089375
C19	H41	1.088981
C19	H39	1.088293
C19	H40	1.089048

Total SCF energy

	Value	Units
Total Energy	-1528.83076997	Eh
Nuclear Repulsion	1837.48511584	Eh
Electronic Energy	-3366.31588581	Eh
One Electron Energy	-5750.41871588	Eh
Two Electron Energy	2384.10283007	Eh
Potential Energy	-3052.59444933	Eh
Kinetic Energy	1523.76367936	Eh
Virial Ratio	2.00332538
Dispersion correction	-0.019853921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93128	-8.67611	0.25517
y	-11.12713	10.18446	-0.94267
z	3.03110	-3.35432	-0.32323
μ [Debye]			2.61473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83076997	Eh
Final Single Point Energy	-1528.85062389
Nuclear Repulsion	1837.48511584	Eh
Dispersion correction	-0.019853921	Eh

Report data

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