Fenamiphos_CONF114_gas

Title:	Fenamiphos_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383745
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_CONF114_gas
S	-4.727166	1.143734	0.064143
P	2.024703	-0.290583	0.556898
O	0.725747	-1.148947	0.094914
O	1.864047	0.938206	-0.458670
O	2.123177	0.039349	1.989153
N	3.292405	-1.178038	0.001059
C	3.450815	-1.673342	-1.361667
C	2.998392	-3.122596	-1.497511
C	4.894960	-1.490886	-1.809800
C	-0.530528	-0.590148	0.083632
C	-2.407254	0.396698	1.235006
C	-1.125858	-0.136218	1.250962
C	2.445876	2.209036	-0.157160
C	-1.208391	-0.514287	-1.117086
C	-3.100558	0.465282	0.016951
C	-2.491794	0.007277	-1.145379
C	-3.033538	0.888997	2.504678
C	1.463592	3.093206	0.576016
C	-5.310236	0.939414	-1.624348
H	2.819464	-1.052028	-2.000881
H	3.821799	-1.661335	0.711177
H	3.609323	-3.781583	-0.876334
H	1.959314	-3.240221	-1.194747
H	3.093455	-3.465018	-2.528767
H	5.026581	-1.817480	-2.841736
H	5.575456	-2.081031	-1.191611
H	5.197207	-0.446723	-1.740196
H	-0.586171	-0.200561	2.187435
H	3.365845	2.090395	0.421557
H	2.720055	2.645114	-1.118391
H	-0.739625	-0.861847	-2.028023
H	-3.004103	0.055557	-2.095630
H	-3.287014	1.949574	2.440369
H	-3.958317	0.353449	2.729495
H	-2.359554	0.761120	3.349709
H	1.892045	4.086115	0.718088
H	0.538067	3.200553	0.011154
H	1.226001	2.682500	1.555872
H	-4.730057	1.525031	-2.336016
H	-6.333880	1.308984	-1.634450
H	-5.321064	-0.106995	-1.926424

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	1.763059
S1	C19	1.797976
P2	O5	1.473060
P2	O4	1.602221
P2	N6	1.644263
P2	O3	1.624040
O3	C10	1.374995
O4	C13	1.429840
N6	H21	1.009010
N6	C7	1.458575
C7	H20	1.092351
C7	C9	1.523046
C7	C8	1.524296
C8	H23	1.088662
C8	H24	1.090770
C8	H22	1.092411
C9	H25	1.090358
C9	H26	1.092476
C9	H27	1.089254
C10	C12	1.386769
C10	C14	1.380933
C11	C15	1.403222
C11	C17	1.498885
C11	C12	1.387887
C12	H28	1.082767
C13	H29	1.093312
C13	H30	1.090552
C13	C18	1.511352
C14	C16	1.385624
C14	H31	1.081825
C15	C16	1.389739
C16	H32	1.080633
C17	H35	1.088432
C17	H33	1.092341
C17	H34	1.092049
C18	H38	1.088690
C18	H36	1.090699
C18	H37	1.089582
C19	H39	1.089048
C19	H40	1.088362
C19	H41	1.089192

Total SCF energy

	Value	Units
Total Energy	-1528.83161021	Eh
Nuclear Repulsion	1833.20694157	Eh
Electronic Energy	-3362.03855177	Eh
One Electron Energy	-5742.02577013	Eh
Two Electron Energy	2379.98721836	Eh
Potential Energy	-3052.59331348	Eh
Kinetic Energy	1523.76170327	Eh
Virial Ratio	2.00332723
Dispersion correction	-0.019238106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.56403	-8.27765	0.28638
y	0.99453	-0.98143	0.01310
z	-9.23640	7.75955	-1.47685
μ [Debye]			3.82394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83161021	Eh
Final Single Point Energy	-1528.85084831
Nuclear Repulsion	1833.20694157	Eh
Dispersion correction	-0.019238106	Eh

Report data

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