Fenamiphos_CONF123_octanol

Title:	Fenamiphos_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383662
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_CONF123_octanol
S	-4.763465	0.999764	0.107355
P	2.012470	-0.201873	0.180005
O	0.762624	-1.045263	-0.440335
O	1.965043	1.114393	-0.722485
O	1.915437	0.005991	1.643996
N	3.352898	-1.005461	-0.313192
C	3.906393	-2.151179	0.418741
C	5.372539	-2.298101	0.046555
C	3.134798	-3.438179	0.162332
C	-0.523780	-0.576218	-0.272413
C	-2.448580	0.537369	-1.215236
C	-1.148005	0.065543	-1.331008
C	2.083229	2.433425	-0.152167
C	-1.191088	-0.763617	0.923459
C	-3.124080	0.361435	0.004239
C	-2.490791	-0.295583	1.054477
C	-3.102607	1.229701	-2.371350
C	0.733417	2.987428	0.231643
C	-5.228626	0.693314	1.818087
H	3.843942	-1.909021	1.481498
H	3.509184	-1.043861	-1.314370
H	5.488067	-2.535372	-1.013968
H	5.928035	-1.382655	0.251736
H	5.832200	-3.106038	0.616527
H	2.099715	-3.363141	0.497302
H	3.590752	-4.272925	0.697163
H	3.129613	-3.687290	-0.901124
H	-0.615825	0.198218	-2.265560
H	2.760899	2.421196	0.703432
H	2.546196	3.043192	-0.927374
H	-0.718149	-1.279539	1.748700
H	-2.994978	-0.453229	1.997609
H	-3.386778	2.254313	-2.119721
H	-2.433332	1.274712	-3.229241
H	-4.012272	0.715308	-2.690322
H	0.260227	2.396929	1.016926
H	0.856584	4.004117	0.608142
H	0.060376	3.030425	-0.625256
H	-5.279161	-0.369527	2.050020
H	-6.226552	1.113708	1.937559
H	-4.562409	1.195573	2.518369

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	1.799136
S1	C15	1.762294
P2	O3	1.630412
P2	O5	1.481854
P2	N6	1.638824
P2	O4	1.596651
O3	C10	1.379506
O4	C13	1.441900
N6	H21	1.014030
N6	C7	1.467907
C7	H20	1.091784
C7	C8	1.519767
C7	C9	1.522325
C8	H23	1.090283
C8	H22	1.092865
C8	H24	1.090375
C9	H27	1.092255
C9	H25	1.090519
C9	H26	1.091210
C10	C14	1.382219
C10	C12	1.386412
C11	C12	1.388351
C11	C15	1.405124
C11	C17	1.497890
C12	H28	1.083608
C13	C18	1.508715
C13	H29	1.091529
C13	H30	1.089541
C14	C16	1.387606
C14	H31	1.082067
C15	C16	1.391304
C16	H32	1.080997
C17	H34	1.089005
C17	H33	1.092657
C17	H35	1.092627
C18	H37	1.091136
C18	H38	1.090463
C18	H36	1.090535
C19	H41	1.089268
C19	H40	1.089431
C19	H39	1.089026

Solvation input


CPCM Dielectric	-0.02903527Eh
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	-1528.85461855	Eh
Nuclear Repulsion	1831.67943227	Eh
Electronic Energy	-3360.53405082	Eh
One Electron Energy	-5740.05423398	Eh
Two Electron Energy	2379.52018316	Eh
Potential Energy	-3052.55552507	Eh
Kinetic Energy	1523.70090652	Eh
Virial Ratio	2.00338236
Dispersion correction	-0.019480471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.01002	-7.70983	0.30019
y	-1.27524	1.34645	0.07122
z	0.47805	-1.20879	-0.73074
μ [Debye]			2.01615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85461855	Eh
Final Single Point Energy	-1528.87409902
CPCM Dielectric	-0.02903527	Eh
Nuclear Repulsion	1831.67943227	Eh
Dispersion correction	-0.019480471	Eh

Report data

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