Isoxathion_CONF103_octanol

Title:	Isoxathion_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382816
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_CONF103_octanol
S	-1.834763	0.093300	1.809569
P	-2.431822	-0.082657	-0.002108
O	-1.305974	0.306536	-1.132026
O	-3.617993	0.824524	-0.524710
O	-2.960349	-1.499277	-0.473539
O	1.860635	-0.882088	-1.363238
N	0.540822	-0.916541	-1.680095
C	2.105786	0.099041	-0.484369
C	3.476940	0.280411	-0.033995
C	0.005287	0.044209	-0.989903
C	0.942931	0.742070	-0.202042
C	-3.582753	2.266886	-0.405355
C	-2.806535	-2.712331	0.295951
C	3.761047	1.251017	0.928390
C	4.515669	-0.498695	-0.546712
C	5.060132	1.439569	1.367588
C	5.813402	-0.305325	-0.101042
C	-4.427195	2.730997	0.753186
C	-1.444118	-3.330395	0.115781
C	6.090653	0.662105	0.854787
H	0.770154	1.579586	0.450931
H	-2.554561	2.622933	-0.305983
H	-3.969012	2.643637	-1.351895
H	-3.011294	-2.506345	1.347935
H	-3.589144	-3.372276	-0.074750
H	2.966554	1.861699	1.338721
H	4.323197	-1.256961	-1.294217
H	-4.027365	2.386962	1.707481
H	-4.437244	3.822074	0.767889
H	-5.458692	2.389054	0.660308
H	-0.654606	-2.709136	0.539862
H	-1.422963	-4.290007	0.634625
H	-1.220160	-3.512631	-0.935204
H	5.268156	2.195262	2.113650
H	6.611400	-0.914742	-0.504592
H	7.105954	0.809683	1.199887

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	1.915624
P2	O3	1.641865
P2	O5	1.583793
P2	O4	1.582116
O3	C10	1.344775
O4	C12	1.447721
O5	C13	1.444740
O6	N7	1.357752
O6	C8	1.339822
N7	C10	1.298539
C8	C9	1.454577
C8	C11	1.358465
C9	C14	1.396058
C9	C15	1.396010
C10	C11	1.409578
C11	H21	1.075945
C12	H22	1.092622
C12	H23	1.089530
C12	C18	1.506884
C13	C19	1.506866
C13	H24	1.091342
C13	H25	1.088772
C14	C16	1.384221
C14	H26	1.082831
C15	C17	1.385686
C15	H27	1.082024
C16	H34	1.082106
C16	C20	1.389024
C17	H35	1.082147
C17	C20	1.387947
C18	H30	1.090659
C18	H28	1.090368
C18	H29	1.091222
C19	H31	1.090475
C19	H32	1.091101
C19	H33	1.089925
C20	H36	1.082455

Solvation input


CPCM Dielectric	-0.02261943Eh
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	-1600.38614170	Eh
Nuclear Repulsion	1876.72370548	Eh
Electronic Energy	-3477.10984718	Eh
One Electron Energy	-5927.26376809	Eh
Two Electron Energy	2450.15392091	Eh
Potential Energy	-3195.66404552	Eh
Kinetic Energy	1595.27790383	Eh
Virial Ratio	2.00320210
Dispersion correction	-0.015915962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32081	1.90949	0.58868
y	1.62432	-0.58870	1.03562
z	5.63538	-4.84203	0.79335
μ [Debye]			3.63793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.3861417	Eh
Final Single Point Energy	-1600.40205766
CPCM Dielectric	-0.02261943	Eh
Nuclear Repulsion	1876.72370548	Eh
Dispersion correction	-0.015915962	Eh

Report data

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