Fenamiphos_CONF290_water

Title:	Fenamiphos_CONF290_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383548
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_CONF290_water
S	-4.591493	0.837238	-0.640225
P	2.047542	0.020663	0.891671
O	0.787726	-0.998181	1.013034
O	1.972707	0.400135	-0.662497
O	1.980192	1.180742	1.816845
N	3.321537	-0.969392	1.174089
C	3.924069	-1.957290	0.265996
C	4.902512	-1.312909	-0.705742
C	2.892608	-2.808751	-0.453925
C	-0.471619	-0.547178	0.655515
C	-2.256578	-0.492586	-0.966479
C	-0.992512	-0.912377	-0.575738
C	2.031563	1.757296	-1.143539
C	-1.201973	0.242831	1.522375
C	-2.999416	0.319196	-0.091922
C	-2.466753	0.670649	1.144213
C	-2.802962	-0.891980	-2.302417
C	0.648618	2.337255	-1.305201
C	-5.180299	1.877707	0.704754
H	4.490231	-2.624373	0.918961
H	3.998745	-0.545489	1.795666
H	5.414036	-2.077147	-1.292133
H	4.396953	-0.640740	-1.399724
H	5.663026	-0.740657	-0.172571
H	3.410287	-3.597512	-0.999375
H	2.313739	-2.242779	-1.185032
H	2.203678	-3.288188	0.240487
H	-0.408907	-1.535140	-1.243367
H	2.640085	2.371723	-0.478798
H	2.544990	1.705495	-2.102581
H	-0.806503	0.517851	2.491128
H	-3.024185	1.286512	1.835556
H	-3.729015	-1.462963	-2.204991
H	-3.028470	-0.020675	-2.921454
H	-2.090654	-1.509191	-2.847091
H	0.729108	3.344881	-1.714465
H	0.045630	1.745363	-1.993795
H	0.123929	2.405549	-0.351610
H	-6.159795	2.239796	0.396670
H	-4.533396	2.737981	0.868037
H	-5.298434	1.320678	1.632553

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	C19	1.799510
S1	C15	1.761736
P2	O4	1.601573
P2	O5	1.485351
P2	N6	1.637996
P2	O3	1.624780
O3	C10	1.384620
O4	C13	1.441094
N6	C7	1.470925
N6	H21	1.012256
C7	H20	1.091743
C7	C8	1.522121
C7	C9	1.518942
C8	H24	1.090929
C8	H22	1.090675
C8	H23	1.090418
C9	H27	1.089354
C9	H25	1.089794
C9	H26	1.090840
C10	C12	1.385887
C10	C14	1.381657
C11	C12	1.388080
C11	C15	1.405578
C11	C17	1.497592
C12	H28	1.083585
C13	C18	1.508318
C13	H30	1.089060
C13	H29	1.090734
C14	H31	1.081903
C14	C16	1.387697
C15	C16	1.391143
C16	H32	1.080728
C17	H35	1.088578
C17	H34	1.092352
C17	H33	1.092285
C18	H36	1.090544
C18	H37	1.089996
C18	H38	1.090550
C19	H40	1.088676
C19	H41	1.088599
C19	H39	1.088778

Solvation input


CPCM Dielectric	-0.03573129Eh
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	-1528.84202095	Eh
Nuclear Repulsion	1865.35393299	Eh
Electronic Energy	-3394.19595395	Eh
One Electron Energy	-5807.46728277	Eh
Two Electron Energy	2413.27132882	Eh
Potential Energy	-3052.55002767	Eh
Kinetic Energy	1523.70800672	Eh
Virial Ratio	2.00336942
Dispersion correction	-0.021292120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.74763	-6.18252	0.56511
y	-0.73953	0.55635	-0.18318
z	-11.34776	10.13011	-1.21766
μ [Debye]			3.44374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84202095	Eh
Final Single Point Energy	-1528.86331307
CPCM Dielectric	-0.03573129	Eh
Nuclear Repulsion	1865.35393299	Eh
Dispersion correction	-0.021292120	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License