Fenamiphos_CONF49_gas

Title:	Fenamiphos_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383696
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_CONF49_gas
S	-4.821621	-0.708848	0.069006
P	2.108138	0.382798	0.604326
O	0.859123	0.909069	-0.298563
O	3.271347	1.163965	-0.166700
O	1.985905	0.610200	2.053899
N	2.296359	-1.192374	0.190402
C	2.453572	-1.724352	-1.157893
C	1.566662	-2.949341	-1.334454
C	3.914287	-2.025574	-1.468223
C	-0.443025	0.507276	-0.175125
C	-2.272464	-0.583923	0.964162
C	-0.935733	-0.212759	0.905839
C	3.409167	2.584949	-0.044398
C	-1.295386	0.867430	-1.204502
C	-3.135212	-0.213428	-0.076854
C	-2.632371	0.510505	-1.151025
C	-2.779626	-1.362698	2.140822
C	4.245004	2.966960	1.156624
C	-5.607085	0.083948	-1.341012
H	2.106102	-0.952710	-1.848489
H	2.556902	-1.808170	0.945543
H	1.866747	-3.751401	-0.656010
H	0.524086	-2.706759	-1.132156
H	1.638118	-3.338196	-2.350564
H	4.303739	-2.798080	-0.801286
H	4.528410	-1.134216	-1.348872
H	4.030916	-2.386697	-2.490782
H	-0.292284	-0.471435	1.735987
H	3.886218	2.912477	-0.968573
H	2.428648	3.066726	-0.001154
H	-0.915429	1.431056	-2.046377
H	-3.273487	0.809145	-1.968306
H	-3.578847	-0.828140	2.658564
H	-3.188066	-2.328979	1.836549
H	-1.984919	-1.550759	2.860519
H	3.762095	2.669006	2.085426
H	5.230534	2.504122	1.113833
H	4.383235	4.048624	1.175925
H	-5.239315	-0.302444	-2.290512
H	-5.493755	1.166815	-1.312370
H	-6.666963	-0.151752	-1.265796

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	1.763715
S1	C19	1.798230
P2	O4	1.599299
P2	O5	1.472384
P2	N6	1.639490
P2	O3	1.628560
O3	C10	1.368307
O4	C13	1.432881
N6	C7	1.457949
N6	H21	1.008625
C7	C8	1.522623
C7	C9	1.523393
C7	H20	1.092286
C8	H24	1.090318
C8	H22	1.092537
C8	H23	1.089374
C9	H26	1.088995
C9	H27	1.090706
C9	H25	1.092357
C10	C12	1.389135
C10	C14	1.384141
C11	C12	1.388529
C11	C15	1.401897
C11	C17	1.499411
C12	H28	1.081705
C13	H29	1.090391
C13	H30	1.093342
C13	C18	1.512286
C14	C16	1.384841
C14	H31	1.082033
C15	C16	1.389522
C16	H32	1.080816
C17	H35	1.088526
C17	H33	1.092045
C17	H34	1.092293
C18	H37	1.089642
C18	H38	1.090632
C18	H36	1.088417
C19	H41	1.088372
C19	H40	1.089158
C19	H39	1.089084

Total SCF energy

	Value	Units
Total Energy	-1528.83167770	Eh
Nuclear Repulsion	1824.95151441	Eh
Electronic Energy	-3353.78319211	Eh
One Electron Energy	-5725.38597225	Eh
Two Electron Energy	2371.60278013	Eh
Potential Energy	-3052.58177438	Eh
Kinetic Energy	1523.75009668	Eh
Virial Ratio	2.00333492
Dispersion correction	-0.018918680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.71292	-7.59408	0.11884
y	-5.22452	5.04211	-0.18241
z	-6.82583	5.47862	-1.34721
μ [Debye]			3.46877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8316777	Eh
Final Single Point Energy	-1528.85059638
Nuclear Repulsion	1824.95151441	Eh
Dispersion correction	-0.018918680	Eh

Report data

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