Fenamiphos_CONF470_octanol

Title:	Fenamiphos_CONF470_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383611
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_CONF470_octanol
S	-4.675055	1.428337	0.139269
P	2.047217	-0.235955	0.071868
O	0.756577	-0.726532	-0.799449
O	2.043840	1.319948	-0.278898
O	1.972040	-0.590648	1.507884
N	3.342064	-0.856237	-0.718046
C	3.848307	-2.210814	-0.466402
C	5.304919	-2.269945	-0.895779
C	3.017027	-3.280995	-1.161189
C	-0.498619	-0.225713	-0.543386
C	-2.457757	-0.088348	0.865167
C	-1.175849	-0.572200	0.615339
C	2.288433	2.327585	0.721453
C	-1.079696	0.609132	-1.483232
C	-3.058206	0.736624	-0.096170
C	-2.363844	1.074117	-1.255309
C	-3.147769	-0.477301	2.135859
C	0.998530	2.782904	1.357847
C	-5.726648	-0.020906	-0.136383
H	3.800698	-2.372871	0.612159
H	3.479347	-0.538783	-1.671387
H	5.903967	-1.525206	-0.371063
H	5.726192	-3.252677	-0.682110
H	5.406978	-2.093679	-1.969524
H	1.986986	-3.288146	-0.802725
H	3.433792	-4.272584	-0.977700
H	2.997817	-3.121901	-2.241692
H	-0.708326	-1.231502	1.335925
H	2.990093	1.961879	1.473863
H	2.773668	3.148793	0.194736
H	-0.545748	0.878528	-2.385377
H	-2.834265	1.714015	-1.990528
H	-2.425230	-0.755365	2.902522
H	-3.764582	0.332933	2.523519
H	-3.802648	-1.338226	1.984426
H	1.207258	3.591548	2.059752
H	0.297462	3.160089	0.612315
H	0.515679	1.977730	1.912705
H	-5.554759	-0.449188	-1.122173
H	-6.760188	0.320925	-0.083325
H	-5.581206	-0.784286	0.625723

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	1.774288
S1	C19	1.811667
P2	O3	1.632670
P2	N6	1.638702
P2	O4	1.594955
P2	O5	1.481081
O3	C10	1.375465
O4	C13	1.440785
N6	H21	1.014141
N6	C7	1.467817
C7	H20	1.091706
C7	C8	1.519730
C7	C9	1.522840
C8	H24	1.092893
C8	H23	1.090361
C8	H22	1.090331
C9	H25	1.090657
C9	H26	1.091151
C9	H27	1.092322
C10	C12	1.386123
C10	C14	1.384892
C11	C17	1.497351
C11	C12	1.392772
C11	C15	1.401887
C12	H28	1.082821
C13	H29	1.091874
C13	C18	1.508696
C13	H30	1.089618
C14	H31	1.082377
C14	C16	1.384628
C15	C16	1.392711
C16	H32	1.082272
C17	H33	1.089566
C17	H35	1.092241
C17	H34	1.089595
C18	H36	1.090937
C18	H37	1.090680
C18	H38	1.090558
C19	H40	1.089894
C19	H39	1.088464
C19	H41	1.088443

Solvation input


CPCM Dielectric	-0.02696842Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85154411	Eh
Nuclear Repulsion	1828.86367090	Eh
Electronic Energy	-3357.71521501	Eh
One Electron Energy	-5734.25808007	Eh
Two Electron Energy	2376.54286506	Eh
Potential Energy	-3052.55722135	Eh
Kinetic Energy	1523.70567725	Eh
Virial Ratio	2.00337721
Dispersion correction	-0.019751237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62842	-6.14608	0.48234
y	-7.22543	6.96776	-0.25768
z	1.66622	-2.79838	-1.13216
μ [Debye]			3.19583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85154411	Eh
Final Single Point Energy	-1528.87129535
CPCM Dielectric	-0.02696842	Eh
Nuclear Repulsion	1828.8636709	Eh
Dispersion correction	-0.019751237	Eh

Report data

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