Isoxathion_CONF42_octanol

Title:	Isoxathion_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382786
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_CONF42_octanol
S	-1.897649	-0.131696	1.966046
P	-2.336220	0.325467	0.156887
O	-1.215582	1.180300	-0.669445
O	-3.500527	1.369759	-0.097770
O	-2.657356	-0.878454	-0.828533
O	1.827761	0.034388	-1.635707
N	0.512842	0.284278	-1.866574
C	2.157887	0.375207	-0.383142
C	3.539181	0.192223	0.035838
C	0.065380	0.772821	-0.749801
C	1.057272	0.862100	0.247252
C	-4.679011	1.427512	0.731900
C	-2.477662	-2.276568	-0.520917
C	4.517806	-0.248540	-0.856954
C	3.894988	0.471393	1.356776
C	5.827290	-0.403216	-0.429791
C	5.204874	0.315643	1.775771
C	-5.584755	0.236350	0.542392
C	-1.085496	-2.751475	-0.849732
C	6.175437	-0.122612	0.884025
H	0.958697	1.240399	1.249660
H	-4.377144	1.534938	1.775747
H	-5.177771	2.346920	0.431095
H	-2.716577	-2.455649	0.528559
H	-3.220658	-2.792139	-1.127507
H	4.270038	-0.470593	-1.886643
H	3.147905	0.808360	2.064114
H	-6.503723	0.403142	1.105737
H	-5.855560	0.099254	-0.504734
H	-5.139340	-0.687697	0.913515
H	-0.831661	-2.566005	-1.893304
H	-0.334252	-2.278572	-0.215792
H	-1.032204	-3.827548	-0.678865
H	6.579394	-0.743234	-1.129642
H	5.467995	0.535959	2.802040
H	7.199882	-0.241970	1.211999

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	1.916872
P2	O3	1.633828
P2	O4	1.584616
P2	O5	1.588586
O3	C10	1.346611
O4	C12	1.442398
O5	C13	1.442789
O6	N7	1.358218
O6	C8	1.339425
N7	C10	1.298491
C8	C11	1.358608
C8	C9	1.454992
C9	C14	1.396086
C9	C15	1.396213
C10	C11	1.409232
C11	H21	1.075941
C12	C18	1.508361
C12	H22	1.091916
C12	H23	1.088373
C13	H24	1.091123
C13	C19	1.507243
C13	H25	1.088948
C14	C16	1.386052
C14	H26	1.082107
C15	C17	1.384058
C15	H27	1.082593
C16	C20	1.387825
C16	H34	1.082157
C17	H35	1.082127
C17	C20	1.388982
C18	H29	1.090231
C18	H28	1.090724
C18	H30	1.090866
C19	H32	1.090818
C19	H33	1.090857
C19	H31	1.089896
C20	H36	1.082267

Solvation input


CPCM Dielectric	-0.02272193Eh
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	-1600.38636598	Eh
Nuclear Repulsion	1881.27381811	Eh
Electronic Energy	-3481.66018409	Eh
One Electron Energy	-5936.38918423	Eh
Two Electron Energy	2454.72900014	Eh
Potential Energy	-3195.66647181	Eh
Kinetic Energy	1595.28010583	Eh
Virial Ratio	2.00320085
Dispersion correction	-0.016424240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.08810	5.09574	0.00764
y	-9.43226	8.79800	-0.63426
z	3.37396	-2.22404	1.14992
μ [Debye]			3.33805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38636598	Eh
Final Single Point Energy	-1600.40279022
CPCM Dielectric	-0.02272193	Eh
Nuclear Repulsion	1881.27381811	Eh
Dispersion correction	-0.016424240	Eh

Report data

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