Fenamiphos_CONF668_gas

Title:	Fenamiphos_CONF668_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383675
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_CONF668_gas
S	-4.793656	0.930182	0.586127
P	1.940598	-0.276476	-0.077938
O	0.661491	-0.750486	-0.970932
O	2.006883	1.284305	-0.426225
O	1.842607	-0.639455	1.347829
N	3.223010	-0.910651	-0.883023
C	3.664852	-2.292517	-0.675393
C	4.695755	-2.370127	0.441591
C	4.203840	-2.846050	-1.985422
C	-0.602054	-0.346069	-0.609547
C	-2.479536	-0.427912	0.905634
C	-1.199783	-0.823838	0.547761
C	2.087440	2.272174	0.608807
C	-1.282613	0.533563	-1.428880
C	-3.172616	0.464542	0.072934
C	-2.566923	0.930084	-1.088108
C	-3.101240	-0.946732	2.166695
C	0.714713	2.667387	1.102225
C	-5.340544	2.032812	-0.724661
H	2.800232	-2.899158	-0.388291
H	3.518422	-0.468015	-1.738642
H	4.281656	-1.978333	1.369076
H	5.003586	-3.402487	0.615411
H	5.583927	-1.788044	0.189365
H	4.529905	-3.878082	-1.860193
H	5.068394	-2.271367	-2.327456
H	3.445273	-2.826747	-2.768794
H	-0.657318	-1.510105	1.184246
H	2.703699	1.911458	1.434932
H	2.599178	3.123167	0.158576
H	-0.816017	0.906031	-2.330958
H	-3.082248	1.615870	-1.745243
H	-2.423318	-1.619794	2.688447
H	-3.353653	-0.134422	2.851950
H	-4.025214	-1.493117	1.964918
H	0.082391	3.011448	0.284159
H	0.214951	1.832210	1.592022
H	0.803554	3.477908	1.826907
H	-4.716385	2.922059	-0.799392
H	-6.347784	2.344192	-0.454600
H	-5.385584	1.528975	-1.689200

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	1.798067
S1	C15	1.762940
P2	O3	1.630411
P2	N6	1.641621
P2	O4	1.600542
P2	O5	1.474506
O3	C10	1.375027
O4	C13	1.433062
N6	H21	1.007610
N6	C7	1.465568
C7	H20	1.094536
C7	C9	1.520882
C7	C8	1.521985
C8	H23	1.091211
C8	H22	1.088673
C8	H24	1.091461
C9	H26	1.093024
C9	H25	1.089537
C9	H27	1.090627
C10	C14	1.381383
C10	C12	1.387409
C11	C15	1.403646
C11	C12	1.386578
C11	C17	1.498654
C12	H28	1.081824
C13	H29	1.091959
C13	C18	1.511302
C13	H30	1.090309
C14	H31	1.081753
C14	C16	1.386653
C15	C16	1.389824
C16	H32	1.080596
C17	H33	1.088492
C17	H34	1.092307
C17	H35	1.092236
C18	H38	1.090872
C18	H36	1.089698
C18	H37	1.089580
C19	H40	1.088312
C19	H39	1.088999
C19	H41	1.089135

Total SCF energy

	Value	Units
Total Energy	-1528.82922181	Eh
Nuclear Repulsion	1832.02689553	Eh
Electronic Energy	-3360.85611735	Eh
One Electron Energy	-5739.85097814	Eh
Two Electron Energy	2378.99486079	Eh
Potential Energy	-3052.59133813	Eh
Kinetic Energy	1523.76211632	Eh
Virial Ratio	2.00332539
Dispersion correction	-0.019350985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.94401	-8.70050	0.24351
y	-0.72104	1.34921	0.62817
z	0.40877	-1.40153	-0.99277
μ [Debye]			3.04961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82922181	Eh
Final Single Point Energy	-1528.8485728
Nuclear Repulsion	1832.02689553	Eh
Dispersion correction	-0.019350985	Eh

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