Fenamiphos_CONF470_water

Title:	Fenamiphos_CONF470_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383522
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_CONF470_water
S	-4.648188	1.437474	0.118826
P	2.074384	-0.234146	0.082854
O	0.786293	-0.729520	-0.786754
O	2.074269	1.323645	-0.256417
O	1.989981	-0.590088	1.521531
N	3.376695	-0.850293	-0.697070
C	3.854510	-2.222281	-0.472089
C	5.304654	-2.305721	-0.916943
C	2.998847	-3.263188	-1.179750
C	-0.472587	-0.222571	-0.536664
C	-2.433423	-0.070030	0.865453
C	-1.152101	-0.559597	0.622558
C	2.237594	2.332154	0.763783
C	-1.047359	0.607036	-1.484641
C	-3.029900	0.747474	-0.104513
C	-2.332104	1.074503	-1.264866
C	-3.124372	-0.445104	2.139483
C	0.902407	2.759324	1.318684
C	-5.695606	-0.022553	-0.110685
H	3.812642	-2.401899	0.603577
H	3.507581	-0.532640	-1.651992
H	5.928500	-1.589699	-0.382274
H	5.701000	-3.303773	-0.730788
H	5.397161	-2.106689	-1.987170
H	1.971951	-3.262113	-0.813690
H	3.403023	-4.263253	-1.018169
H	2.976483	-3.081441	-2.256212
H	-0.689960	-1.214563	1.350309
H	2.896943	1.972292	1.554960
H	2.739536	3.163162	0.271035
H	-0.510387	0.868606	-2.386925
H	-2.799449	1.707970	-2.007190
H	-2.400988	-0.691060	2.915479
H	-3.760395	0.360753	2.503270
H	-3.760366	-1.321814	2.001566
H	1.053273	3.566900	2.035643
H	0.243819	3.128560	0.532189
H	0.400446	1.942157	1.837637
H	-5.536946	-0.466683	-1.091155
H	-6.729578	0.314042	-0.044936
H	-5.529847	-0.770120	0.662325

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	1.773369
S1	C19	1.811474
P2	O3	1.631193
P2	N6	1.638271
P2	O4	1.594308
P2	O5	1.484456
O3	C10	1.379971
O4	C13	1.443805
N6	H21	1.014845
N6	C7	1.470127
C7	H20	1.091363
C7	C8	1.519136
C7	C9	1.521982
C8	H24	1.092500
C8	H23	1.089886
C8	H22	1.089836
C9	H25	1.090191
C9	H26	1.090686
C9	H27	1.091926
C10	C12	1.385324
C10	C14	1.384656
C11	C17	1.497078
C11	C12	1.393004
C11	C15	1.401760
C12	H28	1.082671
C13	H29	1.090964
C13	C18	1.507685
C13	H30	1.088724
C14	H31	1.082069
C14	C16	1.384701
C15	C16	1.392942
C16	H32	1.082006
C17	H33	1.089013
C17	H35	1.091847
C17	H34	1.089161
C18	H36	1.090399
C18	H37	1.090251
C18	H38	1.090431
C19	H40	1.089366
C19	H41	1.088061
C19	H39	1.088001

Solvation input


CPCM Dielectric	-0.03292941Eh
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	-1528.84136724	Eh
Nuclear Repulsion	1831.57740146	Eh
Electronic Energy	-3360.41876870	Eh
One Electron Energy	-5739.81408351	Eh
Two Electron Energy	2379.39531480	Eh
Potential Energy	-3052.55312625	Eh
Kinetic Energy	1523.71175901	Eh
Virial Ratio	2.00336652
Dispersion correction	-0.019955514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.13302	-5.74247	0.39055
y	-7.31436	7.05943	-0.25493
z	1.58528	-2.80039	-1.21511
μ [Debye]			3.30826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84136724	Eh
Final Single Point Energy	-1528.86132275
CPCM Dielectric	-0.03292941	Eh
Nuclear Repulsion	1831.57740146	Eh
Dispersion correction	-0.019955514	Eh

Report data

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