Fenamiphos_CONF674_water

Title:	Fenamiphos_CONF674_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383491
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_CONF674_water
S	-4.691780	1.475374	-0.031869
P	1.857998	-0.636411	0.306989
O	0.480144	-1.397750	-0.081633
O	1.995548	0.517519	-0.794292
O	1.920534	-0.106587	1.694935
N	2.924156	-1.813968	-0.130366
C	4.256347	-1.891571	0.487835
C	5.046531	-0.617213	0.244042
C	4.972690	-3.097410	-0.092262
C	-0.725296	-0.718395	-0.027617
C	-2.532940	0.349026	-1.212657
C	-1.313262	-0.313866	-1.214617
C	2.035247	1.919724	-0.463460
C	-1.338047	-0.471772	1.185804
C	-3.154618	0.615128	0.019517
C	-2.554196	0.196311	1.202838
C	-3.156585	0.780172	-2.503778
C	0.657524	2.521467	-0.332611
C	-5.146479	1.625119	1.703933
H	4.161244	-2.038155	1.569355
H	2.501427	-2.720775	-0.286484
H	6.043048	-0.715830	0.675048
H	5.156745	-0.420883	-0.823310
H	4.587693	0.256670	0.709710
H	5.117838	-2.988776	-1.168281
H	4.411683	-4.016834	0.085390
H	5.951291	-3.213692	0.372584
H	-0.818749	-0.519793	-2.156326
H	2.615963	2.073633	0.447006
H	2.581121	2.387006	-1.281985
H	-0.889198	-0.802481	2.112944
H	-3.020241	0.383040	2.159975
H	-4.145498	0.337071	-2.641795
H	-3.284170	1.864239	-2.546037
H	-2.541525	0.486031	-3.352294
H	0.756670	3.592323	-0.151141
H	0.073993	2.389892	-1.243553
H	0.102275	2.094117	0.503198
H	-5.290503	0.653647	2.173830
H	-6.097059	2.155935	1.720215
H	-4.419425	2.206920	2.267817

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	1.762252
S1	C19	1.800606
P2	O3	1.621464
P2	N6	1.647608
P2	O5	1.486949
P2	O4	1.601029
O3	C10	1.384748
O4	C13	1.441251
N6	H21	1.012606
N6	C7	1.470689
C7	C8	1.519149
C7	H20	1.095544
C7	C9	1.517797
C8	H24	1.091353
C8	H23	1.090840
C8	H22	1.090201
C9	H26	1.091618
C9	H25	1.091186
C9	H27	1.089616
C10	C14	1.381549
C10	C12	1.385033
C11	C15	1.405541
C11	C12	1.388180
C11	C17	1.497269
C12	H28	1.083404
C13	C18	1.509085
C13	H30	1.089180
C13	H29	1.090810
C14	H31	1.081861
C14	C16	1.387676
C15	C16	1.391461
C16	H32	1.080822
C17	H34	1.092367
C17	H35	1.088484
C17	H33	1.092399
C18	H36	1.090639
C18	H38	1.090645
C18	H37	1.089787
C19	H41	1.088607
C19	H40	1.088868
C19	H39	1.088717

Solvation input


CPCM Dielectric	-0.03409790Eh
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	-1528.84220576	Eh
Nuclear Repulsion	1837.58190941	Eh
Electronic Energy	-3366.42411517	Eh
One Electron Energy	-5751.83131558	Eh
Two Electron Energy	2385.40720040	Eh
Potential Energy	-3052.54579019	Eh
Kinetic Energy	1523.70358443	Eh
Virial Ratio	2.00337245
Dispersion correction	-0.020165071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.49380	-11.46072	0.03308
y	3.69050	-3.70339	-0.01289
z	-1.51004	1.07044	-0.43961
μ [Debye]			1.12103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84220576	Eh
Final Single Point Energy	-1528.86237083
CPCM Dielectric	-0.0340979	Eh
Nuclear Repulsion	1837.58190941	Eh
Dispersion correction	-0.020165071	Eh

Report data

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