Fenamiphos_CONF349_octanol

Title:	Fenamiphos_CONF349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383623
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_CONF349_octanol
S	-4.867087	-0.625709	0.211391
P	1.945918	0.230108	0.246560
O	0.739918	1.225367	-0.198387
O	3.178784	1.231857	0.087308
O	1.780227	-0.375909	1.587821
N	2.054403	-0.859247	-0.974475
C	2.753465	-2.140132	-0.820193
C	4.266057	-1.973950	-0.862923
C	2.260148	-3.093502	-1.895229
C	-0.565383	0.779811	-0.121631
C	-2.562573	0.407202	1.181858
C	-1.244181	0.832512	1.086182
C	3.326245	2.376366	0.952015
C	-1.192461	0.306242	-1.257897
C	-3.199670	-0.083816	0.029402
C	-2.510731	-0.119675	-1.178645
C	-3.279346	0.465889	2.495920
C	4.792398	2.607726	1.206647
C	-5.303863	-1.217711	-1.430040
H	2.468369	-2.542923	0.153337
H	2.115731	-0.471763	-1.909931
H	4.766835	-2.939311	-0.774204
H	4.582137	-1.517799	-1.803768
H	4.623439	-1.344299	-0.046654
H	1.178826	-3.224058	-1.842346
H	2.723973	-4.073248	-1.778320
H	2.509753	-2.726288	-2.893864
H	-0.745002	1.215193	1.968107
H	2.874936	3.238335	0.457971
H	2.799032	2.217106	1.895664
H	-0.666966	0.270330	-2.203485
H	-2.984317	-0.485551	-2.078935
H	-3.615059	-0.523140	2.816606
H	-2.633111	0.862488	3.277528
H	-4.165409	1.103295	2.446345
H	4.914719	3.497665	1.824072
H	5.242587	1.767948	1.735665
H	5.340282	2.770496	0.277887
H	-6.329839	-1.576535	-1.355191
H	-4.676306	-2.049532	-1.746830
H	-5.276417	-0.425193	-2.176627

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	1.762682
S1	C19	1.798759
P2	O5	1.481111
P2	O4	1.596503
P2	N6	1.639936
P2	O3	1.625717
O3	C10	1.381384
O4	C13	1.442000
N6	H21	1.014388
N6	C7	1.467364
C7	C8	1.522293
C7	H20	1.091458
C7	C9	1.519203
C8	H24	1.091090
C8	H22	1.091133
C8	H23	1.092323
C9	H27	1.092896
C9	H26	1.090277
C9	H25	1.090458
C10	C12	1.386491
C10	C14	1.381519
C11	C17	1.497988
C11	C12	1.388596
C11	C15	1.405399
C12	H28	1.083243
C13	C18	1.505978
C13	H30	1.092607
C13	H29	1.091215
C14	H31	1.082391
C14	C16	1.387632
C15	C16	1.391151
C16	H32	1.081051
C17	H34	1.088954
C17	H35	1.092635
C17	H33	1.092575
C18	H36	1.090031
C18	H37	1.089843
C18	H38	1.090535
C19	H39	1.089488
C19	H40	1.089087
C19	H41	1.089142

Solvation input


CPCM Dielectric	-0.03148706Eh
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	-1528.85618330	Eh
Nuclear Repulsion	1807.85640265	Eh
Electronic Energy	-3336.71258595	Eh
One Electron Energy	-5692.34101315	Eh
Two Electron Energy	2355.62842720	Eh
Potential Energy	-3052.56459736	Eh
Kinetic Energy	1523.70841406	Eh
Virial Ratio	2.00337845
Dispersion correction	-0.018050047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.97645	-11.71783	0.25862
y	-6.10639	6.26965	0.16327
z	-4.59628	2.64390	-1.95238
μ [Debye]			5.02307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8561833	Eh
Final Single Point Energy	-1528.87423335
CPCM Dielectric	-0.03148706	Eh
Nuclear Repulsion	1807.85640265	Eh
Dispersion correction	-0.018050047	Eh

Report data

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