Fenamiphos_CONF254_gas

Title:	Fenamiphos_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383719
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_CONF254_gas
S	-4.801197	-0.789725	0.557146
P	2.081107	0.567729	0.388092
O	0.689753	1.358819	0.078270
O	3.098625	1.662665	-0.177821
O	2.286371	0.149573	1.786747
N	2.073540	-0.659173	-0.701846
C	2.702199	-1.955197	-0.463188
C	4.117385	-2.005627	-1.024802
C	1.819073	-3.057274	-1.030454
C	-0.552706	0.804216	0.216362
C	-2.864140	0.891783	-0.502285
C	-1.556356	1.353935	-0.570308
C	3.462105	2.793850	0.625857
C	-0.840430	-0.230204	1.095377
C	-3.151907	-0.167147	0.368119
C	-2.140631	-0.705278	1.153508
C	-3.924218	1.523440	-1.353697
C	4.692881	2.505435	1.455438
C	-4.891513	-1.946901	-0.835184
H	2.751668	-2.078504	0.619618
H	1.880861	-0.440933	-1.668529
H	4.586120	-2.968775	-0.819371
H	4.116740	-1.863000	-2.107704
H	4.740218	-1.227246	-0.584334
H	0.817641	-3.010864	-0.603881
H	2.239481	-4.039412	-0.813013
H	1.729129	-2.974772	-2.116434
H	-1.307229	2.168853	-1.238985
H	3.646738	3.606684	-0.076774
H	2.630863	3.102925	1.265218
H	-0.082946	-0.644943	1.745573
H	-2.380975	-1.506637	1.839835
H	-4.777069	1.838458	-0.753582
H	-3.536513	2.393114	-1.882003
H	-4.306832	0.828363	-2.102750
H	4.986430	3.402165	2.002263
H	4.501379	1.714678	2.178559
H	5.531171	2.208689	0.825454
H	-4.801166	-1.438055	-1.793127
H	-5.868634	-2.425877	-0.791069
H	-4.122905	-2.713006	-0.758057

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	1.772990
S1	C19	1.812677
P2	O5	1.474186
P2	O4	1.598276
P2	N6	1.641131
P2	O3	1.630239
O3	C10	1.367610
O4	C13	1.434432
N6	C7	1.460085
N6	H21	1.009569
C7	H20	1.090927
C7	C9	1.521932
C7	C8	1.523386
C8	H23	1.092254
C8	H22	1.090673
C8	H24	1.089867
C9	H27	1.092817
C9	H26	1.090238
C9	H25	1.089488
C10	C12	1.388652
C10	C14	1.387616
C11	C15	1.400623
C11	C12	1.388708
C11	C17	1.499219
C12	H28	1.083183
C13	H29	1.090174
C13	C18	1.512018
C13	H30	1.093285
C14	H31	1.080993
C14	C16	1.385495
C15	C16	1.388920
C16	H32	1.082121
C17	H33	1.089371
C17	H34	1.088924
C17	H35	1.091149
C18	H38	1.089802
C18	H36	1.090556
C18	H37	1.088519
C19	H39	1.088458
C19	H40	1.089096
C19	H41	1.087945

Total SCF energy

	Value	Units
Total Energy	-1528.82949611	Eh
Nuclear Repulsion	1811.78118788	Eh
Electronic Energy	-3340.61068399	Eh
One Electron Energy	-5699.00716328	Eh
Two Electron Energy	2358.39647930	Eh
Potential Energy	-3052.58595546	Eh
Kinetic Energy	1523.75645936	Eh
Virial Ratio	2.00332930
Dispersion correction	-0.018781948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.75317	-9.27571	0.47746
y	-7.78323	7.63922	-0.14401
z	-9.39000	7.92658	-1.46341
μ [Debye]			3.92975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82949611	Eh
Final Single Point Energy	-1528.84827805
Nuclear Repulsion	1811.78118788	Eh
Dispersion correction	-0.018781948	Eh

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