Fenamiphos_CONF673_water

Title:	Fenamiphos_CONF673_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383492
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_CONF673_water
S	-4.762869	0.853877	0.256734
P	2.109469	-0.102019	0.098006
O	0.835015	-0.884835	-0.548576
O	2.281145	1.198118	-0.809843
O	1.924574	0.163751	1.547242
N	3.388695	-1.031175	-0.348449
C	3.437884	-2.489612	-0.165291
C	3.050096	-2.895509	1.246296
C	4.843948	-2.958458	-0.494751
C	-0.459906	-0.467776	-0.304711
C	-2.466650	0.575875	-1.146867
C	-1.148073	0.177482	-1.320207
C	2.217955	2.534762	-0.266625
C	-1.072319	-0.721170	0.908415
C	-3.090152	0.326543	0.087224
C	-2.387219	-0.321128	1.098450
C	-3.199374	1.257512	-2.260763
C	0.799870	3.039607	-0.182557
C	-5.160713	0.444959	1.963968
H	2.745537	-2.972008	-0.863775
H	3.844541	-0.725350	-1.199793
H	3.681843	-2.404574	1.987617
H	2.007869	-2.676429	1.479344
H	3.178013	-3.972264	1.356781
H	4.894683	-4.046386	-0.454598
H	5.569280	-2.557235	0.214913
H	5.142814	-2.651088	-1.498677
H	-0.654620	0.366988	-2.265925
H	2.705877	2.566771	0.708086
H	2.806737	3.145244	-0.949574
H	-0.548480	-1.241033	1.699179
H	-2.849998	-0.529628	2.052660
H	-3.545502	2.251190	-1.967993
H	-2.561700	1.373371	-3.135320
H	-4.081391	0.690579	-2.567065
H	0.202167	2.456808	0.519215
H	0.810825	4.072200	0.168535
H	0.310302	3.022940	-1.156160
H	-6.183409	0.783126	2.123737
H	-4.514339	0.965718	2.668478
H	-5.123416	-0.627216	2.148891

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	1.762043
S1	C19	1.800039
P2	N6	1.642885
P2	O5	1.484960
P2	O4	1.594998
P2	O3	1.629448
O3	C10	1.382110
O4	C13	1.444194
N6	H21	1.012971
N6	C7	1.470716
C7	C9	1.518347
C7	H20	1.095413
C7	C8	1.519115
C8	H24	1.089941
C8	H23	1.090204
C8	H22	1.090724
C9	H26	1.091196
C9	H27	1.091634
C9	H25	1.089850
C10	C14	1.382365
C10	C12	1.386061
C11	C17	1.497424
C11	C15	1.404956
C11	C12	1.388312
C12	H28	1.083416
C13	C18	1.507614
C13	H29	1.090483
C13	H30	1.088932
C14	C16	1.387483
C14	H31	1.081653
C15	C16	1.391463
C16	H32	1.080811
C17	H34	1.088532
C17	H33	1.092206
C17	H35	1.092331
C18	H37	1.090703
C18	H38	1.089889
C18	H36	1.090590
C19	H41	1.088644
C19	H40	1.088726
C19	H39	1.088940

Solvation input


CPCM Dielectric	-0.03621205Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.84328533	Eh
Nuclear Repulsion	1835.88826494	Eh
Electronic Energy	-3364.73155027	Eh
One Electron Energy	-5748.59672019	Eh
Two Electron Energy	2383.86516992	Eh
Potential Energy	-3052.54612403	Eh
Kinetic Energy	1523.70283870	Eh
Virial Ratio	2.00337365
Dispersion correction	-0.019675380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.15637	-5.99815	0.15822
y	-2.25763	2.22355	-0.03408
z	0.88063	-1.87797	-0.99734
μ [Debye]			2.56819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84328533	Eh
Final Single Point Energy	-1528.86296071
CPCM Dielectric	-0.03621205	Eh
Nuclear Repulsion	1835.88826494	Eh
Dispersion correction	-0.019675380	Eh

Report data

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