Fenamiphos_CONF407_gas

Title:	Fenamiphos_CONF407_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383704
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_CONF407_gas
S	-4.762948	1.322867	-0.123166
P	1.829267	-0.540268	0.384247
O	0.485616	-1.395902	0.058045
O	1.808457	0.573243	-0.779161
O	1.951719	0.019809	1.742157
N	2.949324	-1.669321	-0.025875
C	4.325230	-1.619751	0.457778
C	5.222425	-0.779439	-0.444156
C	4.852166	-3.038960	0.612468
C	-0.724694	-0.742395	0.055582
C	-2.573624	0.166871	-1.203361
C	-1.337645	-0.460407	-1.155120
C	1.478033	1.939642	-0.509131
C	-1.332304	-0.383900	1.244371
C	-3.196236	0.524945	0.003004
C	-2.567397	0.245633	1.210560
C	-3.224591	0.459795	-2.521181
C	2.715874	2.752735	-0.203365
C	-5.261499	1.532599	1.592422
H	4.288051	-1.157727	1.446004
H	2.811236	-2.181424	-0.885077
H	4.851013	0.241550	-0.530797
H	6.239724	-0.734686	-0.053375
H	5.273101	-1.202396	-1.449977
H	5.863969	-3.034010	1.017913
H	4.890109	-3.553375	-0.351119
H	4.217984	-3.619074	1.281386
H	-0.843632	-0.742890	-2.076615
H	0.982702	2.306058	-1.409114
H	0.761031	2.013847	0.310873
H	-0.850756	-0.597368	2.188834
H	-3.026991	0.517720	2.150000
H	-3.382473	1.531397	-2.661343
H	-2.614538	0.103096	-3.349313
H	-4.203166	-0.018977	-2.598184
H	3.440880	2.690966	-1.015449
H	2.448780	3.802172	-0.074090
H	3.186961	2.410800	0.717376
H	-5.346973	0.578332	2.110147
H	-6.245997	1.995556	1.563480
H	-4.589581	2.192918	2.138524

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	1.762721
S1	C19	1.798828
P2	O5	1.473974
P2	O4	1.610546
P2	N6	1.642403
P2	O3	1.626012
O3	C10	1.375474
O4	C13	1.431483
N6	C7	1.459279
N6	H21	1.009726
C7	C9	1.521757
C7	H20	1.091531
C7	C8	1.524653
C8	H23	1.090692
C8	H24	1.092308
C8	H22	1.089895
C9	H25	1.090025
C9	H27	1.089114
C9	H26	1.092960
C10	C14	1.382363
C10	C12	1.386011
C11	C17	1.498737
C11	C12	1.386885
C11	C15	1.403987
C12	H28	1.083051
C13	H29	1.090680
C13	C18	1.512238
C13	H30	1.091790
C14	H31	1.081419
C14	C16	1.386690
C15	C16	1.389836
C16	H32	1.080650
C17	H33	1.092201
C17	H34	1.088670
C17	H35	1.092136
C18	H37	1.090582
C18	H38	1.089315
C18	H36	1.090380
C19	H40	1.088303
C19	H41	1.088909
C19	H39	1.089023

Total SCF energy

	Value	Units
Total Energy	-1528.82940484	Eh
Nuclear Repulsion	1821.28062511	Eh
Electronic Energy	-3350.11002995	Eh
One Electron Energy	-5718.12552455	Eh
Two Electron Energy	2368.01549459	Eh
Potential Energy	-3052.58952059	Eh
Kinetic Energy	1523.76011575	Eh
Virial Ratio	2.00332683
Dispersion correction	-0.019148632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.83064	-14.74403	0.08661
y	3.73409	-3.57107	0.16303
z	-2.54552	1.95481	-0.59071
μ [Debye]			1.57308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82940484	Eh
Final Single Point Energy	-1528.84855348
Nuclear Repulsion	1821.28062511	Eh
Dispersion correction	-0.019148632	Eh

Report data

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