Isoxathion_CONF128_octanol

Title:	Isoxathion_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382811
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Isoxathion_CONF128_octanol
S	-2.155732	0.517861	2.209787
P	-2.420572	-0.381407	0.543111
O	-1.171089	-1.320967	0.046576
O	-2.697133	0.506156	-0.745686
O	-3.560540	-1.476141	0.578708
O	1.583995	-0.077631	-1.494560
N	0.313303	-0.553897	-1.515724
C	2.048322	-0.031470	-0.239249
C	3.411455	0.434948	-0.034357
C	0.024102	-0.789412	-0.271891
C	1.081233	-0.476346	0.606253
C	-2.722997	1.950641	-0.762363
C	-3.998372	-2.221061	-0.585843
C	3.943037	0.451118	1.256373
C	4.203360	0.856274	-1.104370
C	5.242996	0.875094	1.471691
C	5.503776	1.280263	-0.881053
C	-1.358699	2.529636	-1.036135
C	-4.974180	-3.270343	-0.124692
C	6.028515	1.289572	0.403755
H	1.107979	-0.581798	1.677036
H	-3.425841	2.209506	-1.552768
H	-3.126158	2.321827	0.180995
H	-4.468908	-1.534350	-1.290950
H	-3.138272	-2.680785	-1.075210
H	3.342697	0.128863	2.097628
H	3.816439	0.855665	-2.114812
H	-0.949196	2.172672	-1.980754
H	-1.445097	3.615494	-1.098979
H	-0.652798	2.299906	-0.236978
H	-5.852879	-2.825920	0.342776
H	-5.309897	-3.843079	-0.989648
H	-4.515603	-3.965625	0.578514
H	5.644486	0.880773	2.476536
H	6.109772	1.603721	-1.717208
H	7.045519	1.618922	0.573020

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	P2	1.912232
P2	O4	1.589104
P2	O5	1.580897
P2	O3	1.640283
O3	C10	1.346274
O4	C12	1.444813
O5	C13	1.450097
O6	C8	1.339230
O6	N7	1.357179
N7	C10	1.298547
C8	C9	1.455218
C8	C11	1.359430
C9	C14	1.396003
C9	C15	1.396265
C10	C11	1.409494
C11	H21	1.076295
C12	H23	1.090982
C12	C18	1.507148
C12	H22	1.088917
C13	C19	1.505275
C13	H25	1.091145
C13	H24	1.090941
C14	C16	1.384200
C14	H26	1.082574
C15	C17	1.385900
C15	H27	1.081989
C16	C20	1.388999
C16	H34	1.082100
C17	C20	1.387865
C17	H35	1.082133
C18	H30	1.090745
C18	H28	1.089689
C18	H29	1.091101
C19	H31	1.090023
C19	H33	1.090050
C19	H32	1.090358
C20	H36	1.082321

Solvation input


CPCM Dielectric	-0.02289069Eh
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	-1600.38765384	Eh
Nuclear Repulsion	1874.09638550	Eh
Electronic Energy	-3474.48403934	Eh
One Electron Energy	-5921.97000524	Eh
Two Electron Energy	2447.48596590	Eh
Potential Energy	-3195.65038818	Eh
Kinetic Energy	1595.26273433	Eh
Virial Ratio	2.00321259
Dispersion correction	-0.016105632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.51894	3.11840	0.59945
y	2.60313	-2.23123	0.37190
z	-5.39643	4.85047	-0.54596
μ [Debye]			2.26738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38765384	Eh
Final Single Point Energy	-1600.40375948
CPCM Dielectric	-0.02289069	Eh
Nuclear Repulsion	1874.0963855	Eh
Dispersion correction	-0.016105632	Eh

Report data

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