Fenamiphos_CONF328_water

Title:	Fenamiphos_CONF328_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383541
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_CONF328_water
S	-4.971196	0.986418	-0.329350
P	1.986152	0.129855	0.569359
O	0.690162	-0.698437	0.043256
O	2.277696	0.984624	-0.746943
O	1.747671	0.895534	1.815867
N	3.183282	-0.971124	0.680264
C	3.634859	-1.842422	-0.409415
C	3.063725	-3.244749	-0.264732
C	5.153907	-1.854466	-0.452395
C	-0.598795	-0.239857	-0.035296
C	-2.918891	-0.891128	-0.283795
C	-1.571797	-1.218413	-0.186250
C	3.304809	1.998041	-0.732498
C	-0.951875	1.100543	0.014875
C	-3.282057	0.461329	-0.201474
C	-2.296078	1.431202	-0.063958
C	-3.927967	-1.983314	-0.455807
C	2.725136	3.354379	-0.412923
C	-5.595618	0.554471	1.316924
H	3.271931	-1.413123	-1.345028
H	3.377773	-1.318820	1.611482
H	1.973757	-3.234541	-0.267715
H	3.394618	-3.880437	-1.086526
H	3.397187	-3.705151	0.667730
H	5.549973	-0.849578	-0.601465
H	5.509881	-2.482812	-1.269270
H	5.568198	-2.249890	0.477379
H	-1.268726	-2.257551	-0.238760
H	4.096532	1.733120	-0.027476
H	3.742875	1.985889	-1.729458
H	-0.221922	1.892426	0.108623
H	-2.579628	2.474135	-0.013059
H	-4.702279	-1.703644	-1.169458
H	-3.454122	-2.901040	-0.801325
H	-4.429975	-2.212321	0.486579
H	3.511884	4.105824	-0.480267
H	1.941449	3.628179	-1.119073
H	2.315064	3.391540	0.595654
H	-5.046820	1.083576	2.093274
H	-5.547668	-0.517390	1.497963
H	-6.639423	0.863477	1.354816

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	1.773488
S1	C19	1.812926
P2	N6	1.630207
P2	O4	1.596333
P2	O3	1.625559
P2	O5	1.482201
O3	C10	1.370356
O4	C13	1.442977
N6	H21	1.012860
N6	C7	1.466452
C7	C9	1.519704
C7	H20	1.091506
C7	C8	1.521068
C8	H22	1.090020
C8	H24	1.092086
C8	H23	1.090383
C9	H26	1.090331
C9	H27	1.092006
C9	H25	1.090362
C10	C12	1.388197
C10	C14	1.387031
C11	C15	1.402785
C11	C12	1.389710
C11	C17	1.496894
C12	H28	1.083705
C13	H30	1.089027
C13	C18	1.509239
C13	H29	1.092733
C14	H31	1.081064
C14	C16	1.386518
C15	C16	1.389863
C16	H32	1.081989
C17	H34	1.089097
C17	H33	1.089528
C17	H35	1.092038
C18	H37	1.089853
C18	H36	1.090035
C18	H38	1.089389
C19	H39	1.088049
C19	H41	1.089243
C19	H40	1.088099

Solvation input


CPCM Dielectric	-0.03545583Eh
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	-1528.84258702	Eh
Nuclear Repulsion	1806.09844343	Eh
Electronic Energy	-3334.94103045	Eh
One Electron Energy	-5688.55725323	Eh
Two Electron Energy	2353.61622279	Eh
Potential Energy	-3052.55878072	Eh
Kinetic Energy	1523.71619370	Eh
Virial Ratio	2.00336440
Dispersion correction	-0.019235296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.56960	-10.09652	1.47308
y	-7.54567	6.20414	-1.34153
z	-2.11995	1.52169	-0.59827
μ [Debye]			5.28768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84258702	Eh
Final Single Point Energy	-1528.86182232
CPCM Dielectric	-0.03545583	Eh
Nuclear Repulsion	1806.09844343	Eh
Dispersion correction	-0.019235296	Eh

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