Fenamiphos_CONF23_octanol

Title:	Fenamiphos_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383643
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_CONF23_octanol
S	-5.064885	0.781180	0.014669
P	1.895857	-0.327695	0.629155
O	0.620114	-0.851078	-0.226356
O	2.015471	1.145052	0.018206
O	1.742835	-0.407522	2.099280
N	3.146983	-1.205754	0.049237
C	3.518441	-1.348726	-1.360948
C	2.958376	-2.632423	-1.957333
C	5.032530	-1.290283	-1.493380
C	-0.681865	-0.433488	-0.134624
C	-2.461176	0.944162	0.745602
C	-1.119905	0.579743	0.708081
C	2.680111	2.199776	0.738017
C	-1.589074	-1.097313	-0.943278
C	-3.378813	0.270988	-0.074433
C	-2.928254	-0.744621	-0.911336
C	-2.907425	2.041923	1.662096
C	4.183386	2.060229	0.734915
C	-5.909820	-0.388314	-1.059603
H	3.095383	-0.497303	-1.898728
H	3.439422	-1.972049	0.643671
H	3.233750	-2.721438	-3.009190
H	3.353181	-3.508093	-1.436745
H	1.870809	-2.665076	-1.894700
H	5.429895	-0.351038	-1.107412
H	5.331240	-1.377246	-2.538840
H	5.505705	-2.108410	-0.945175
H	-0.437400	1.107765	1.361092
H	2.379868	3.116667	0.232179
H	2.297043	2.247702	1.759270
H	-1.254523	-1.890969	-1.599599
H	-3.610963	-1.281036	-1.555437
H	-2.069442	2.446889	2.227427
H	-3.362577	2.868501	1.111124
H	-3.650917	1.689437	2.380980
H	4.520505	1.192557	1.302228
H	4.576205	1.990057	-0.279936
H	4.619984	2.945137	1.199983
H	-5.592171	-0.301314	-2.097688
H	-6.967979	-0.134449	-1.007494
H	-5.790162	-1.415769	-0.718480

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	1.763824
S1	C19	1.798803
P2	O4	1.598921
P2	N6	1.634812
P2	O3	1.622760
P2	O5	1.480221
O3	C10	1.370382
O4	C13	1.439554
N6	C7	1.465279
N6	H21	1.012956
C7	C9	1.520993
C7	H20	1.092294
C7	C8	1.522244
C8	H24	1.089858
C8	H23	1.092557
C8	H22	1.090943
C9	H25	1.090436
C9	H26	1.090769
C9	H27	1.092591
C10	C14	1.384779
C10	C12	1.388765
C11	C12	1.390402
C11	C15	1.402740
C11	C17	1.498058
C12	H28	1.082148
C13	C18	1.509741
C13	H30	1.091786
C13	H29	1.089361
C14	C16	1.385213
C14	H31	1.082853
C15	C16	1.390997
C16	H32	1.081064
C17	H34	1.092687
C17	H33	1.088950
C17	H35	1.092621
C18	H36	1.090114
C18	H38	1.090857
C18	H37	1.090483
C19	H40	1.089433
C19	H39	1.089078
C19	H41	1.089195

Solvation input


CPCM Dielectric	-0.02979024Eh
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	-1528.85424948	Eh
Nuclear Repulsion	1812.29092761	Eh
Electronic Energy	-3341.14517708	Eh
One Electron Energy	-5700.92503464	Eh
Two Electron Energy	2359.77985756	Eh
Potential Energy	-3052.55024925	Eh
Kinetic Energy	1523.69599977	Eh
Virial Ratio	2.00338535
Dispersion correction	-0.019092505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.64987	-13.85598	0.79389
y	-0.15682	0.03471	-0.12211
z	-8.10016	6.34720	-1.75296
μ [Debye]			4.90114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85424948	Eh
Final Single Point Energy	-1528.87334198
CPCM Dielectric	-0.02979024	Eh
Nuclear Repulsion	1812.29092761	Eh
Dispersion correction	-0.019092505	Eh

Report data

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