Fenamiphos_CONF355_octanol

Title:	Fenamiphos_CONF355_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383621
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_CONF355_octanol
S	-4.977929	0.608674	-0.537963
P	1.816763	-0.206188	0.600396
O	0.700390	-1.028437	-0.250947
O	1.814376	1.152719	-0.242335
O	1.515216	-0.066980	2.043684
N	3.216318	-0.986770	0.285948
C	3.781172	-1.252208	-1.038258
C	3.421894	-2.645794	-1.533901
C	5.287494	-1.049812	-0.988421
C	-0.611811	-0.615628	-0.286950
C	-2.800638	-0.563576	0.735511
C	-1.455336	-0.921448	0.768300
C	2.266311	2.392412	0.331493
C	-1.080850	0.058506	-1.401863
C	-3.275830	0.131787	-0.385311
C	-2.415330	0.426080	-1.439797
C	-3.675983	-0.913192	1.899238
C	3.759975	2.437600	0.546343
C	-5.046219	2.018862	0.597148
H	3.359462	-0.515953	-1.726112
H	3.537346	-1.605062	1.020786
H	3.847734	-2.825198	-2.522281
H	3.813020	-3.411907	-0.860518
H	2.342922	-2.780535	-1.608218
H	5.540729	-0.037536	-0.672038
H	5.732191	-1.217802	-1.970050
H	5.753437	-1.749101	-0.289964
H	-1.069538	-1.469182	1.619517
H	1.960118	3.157793	-0.380556
H	1.732581	2.579737	1.265358
H	-0.421095	0.286827	-2.228744
H	-2.794105	0.958061	-2.302854
H	-4.693811	-1.142199	1.586032
H	-3.280513	-1.772145	2.439960
H	-3.734812	-0.085787	2.609793
H	4.035032	3.437460	0.885229
H	4.091134	1.732219	1.308611
H	4.305113	2.238649	-0.376918
H	-4.360169	2.804788	0.286278
H	-4.826984	1.726068	1.622366
H	-6.062312	2.411615	0.563428

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	1.774222
S1	C19	1.811566
P2	O4	1.599009
P2	N6	1.633077
P2	O3	1.627012
P2	O5	1.481010
O3	C10	1.376074
O4	C13	1.438875
N6	H21	1.012586
N6	C7	1.463912
C7	H20	1.092270
C7	C9	1.520675
C7	C8	1.522112
C8	H24	1.089889
C8	H22	1.091064
C8	H23	1.092407
C9	H27	1.092680
C9	H26	1.090675
C9	H25	1.090380
C10	C14	1.384733
C10	C12	1.385140
C11	C12	1.392474
C11	C17	1.497572
C11	C15	1.401991
C12	H28	1.083247
C13	H30	1.091816
C13	C18	1.509713
C13	H29	1.089301
C14	C16	1.384697
C14	H31	1.082192
C15	C16	1.392483
C16	H32	1.082285
C17	H34	1.089301
C17	H35	1.092222
C17	H33	1.089273
C18	H36	1.090972
C18	H37	1.090083
C18	H38	1.090490
C19	H40	1.088515
C19	H41	1.089879
C19	H39	1.088570

Solvation input


CPCM Dielectric	-0.02811707Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85243815	Eh
Nuclear Repulsion	1821.30182970	Eh
Electronic Energy	-3350.15426785	Eh
One Electron Energy	-5718.98063000	Eh
Two Electron Energy	2368.82636215	Eh
Potential Energy	-3052.56588442	Eh
Kinetic Energy	1523.71344627	Eh
Virial Ratio	2.00337268
Dispersion correction	-0.019597813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.04724	-14.54612	1.50112
y	2.90992	-2.28991	0.62000
z	-0.50776	-0.13774	-0.64550
μ [Debye]			4.44230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85243815	Eh
Final Single Point Energy	-1528.87203597
CPCM Dielectric	-0.02811707	Eh
Nuclear Repulsion	1821.3018297	Eh
Dispersion correction	-0.019597813	Eh

Report data

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