Fenamiphos_CONF384_octanol

Title:	Fenamiphos_CONF384_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383616
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_CONF384_octanol
S	-4.761555	-0.620089	0.209285
P	2.125295	0.379520	0.170617
O	0.832849	1.193451	-0.403332
O	3.221995	1.518271	-0.035466
O	1.919040	-0.152658	1.538280
N	2.568940	-0.749233	-0.924657
C	2.574053	-2.194590	-0.691622
C	3.793866	-2.805817	-1.363634
C	1.285382	-2.847070	-1.169736
C	-0.446592	0.708855	-0.260052
C	-2.459380	0.518408	1.059225
C	-1.140608	0.928707	0.920285
C	3.145065	2.814400	0.586084
C	-1.053977	0.057602	-1.317228
C	-3.082345	-0.134488	-0.018507
C	-2.371602	-0.360693	-1.192473
C	-3.198048	0.779495	2.335777
C	3.575834	2.786535	2.032890
C	-5.209040	-1.356197	-1.369976
H	2.663648	-2.345504	0.384777
H	2.623680	-0.470600	-1.896674
H	3.834051	-3.880081	-1.179827
H	3.765311	-2.658123	-2.445943
H	4.716850	-2.365225	-0.985695
H	0.419609	-2.447051	-0.640277
H	1.310554	-3.924683	-0.999610
H	1.135793	-2.683334	-2.239411
H	-0.657028	1.448309	1.738760
H	3.813690	3.445507	0.001264
H	2.138840	3.226776	0.485628
H	-0.516439	-0.112688	-2.241377
H	-2.829990	-0.862736	-2.033129
H	-3.535955	-0.147396	2.805280
H	-2.566736	1.300033	3.054346
H	-4.085481	1.395061	2.169401
H	2.871138	2.244715	2.663183
H	4.563017	2.337116	2.146336
H	3.633061	3.811023	2.404086
H	-4.614353	-2.239658	-1.597999
H	-5.143448	-0.640798	-2.188711
H	-6.249319	-1.664901	-1.271175

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	1.762794
S1	C19	1.798934
P2	O5	1.481977
P2	O4	1.594357
P2	N6	1.634175
P2	O3	1.631661
O3	C10	1.375620
O4	C13	1.439511
N6	C7	1.464032
N6	H21	1.012645
C7	H20	1.090613
C7	C9	1.521511
C7	C8	1.520902
C8	H23	1.092713
C8	H22	1.090616
C8	H24	1.090348
C9	H27	1.092424
C9	H26	1.091250
C9	H25	1.090828
C10	C12	1.386791
C10	C14	1.382269
C11	C17	1.497792
C11	C12	1.388096
C11	C15	1.405655
C12	H28	1.083392
C13	C18	1.509830
C13	H30	1.092078
C13	H29	1.089665
C14	H31	1.082588
C14	C16	1.388045
C15	C16	1.390870
C16	H32	1.081143
C17	H34	1.088970
C17	H35	1.092767
C17	H33	1.092585
C18	H38	1.091163
C18	H36	1.089695
C18	H37	1.090586
C19	H40	1.089231
C19	H41	1.089606
C19	H39	1.089105

Solvation input


CPCM Dielectric	-0.03059948Eh
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	-1528.85422204	Eh
Nuclear Repulsion	1823.74758458	Eh
Electronic Energy	-3352.60180661	Eh
One Electron Energy	-5724.03372433	Eh
Two Electron Energy	2371.43191772	Eh
Potential Energy	-3052.55189346	Eh
Kinetic Energy	1523.69767142	Eh
Virial Ratio	2.00338423
Dispersion correction	-0.019033568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37780	-5.55879	-0.18099
y	-7.18915	7.19536	0.00621
z	-2.50854	0.52454	-1.98401
μ [Debye]			5.06392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85422204	Eh
Final Single Point Energy	-1528.87325561
CPCM Dielectric	-0.03059948	Eh
Nuclear Repulsion	1823.74758458	Eh
Dispersion correction	-0.019033568	Eh

Report data

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