Isoxathion_CONF74_octanol

Title:	Isoxathion_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382770
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_CONF74_octanol
S	-4.139826	-0.342382	1.018062
P	-2.410715	0.045103	0.305900
O	-1.270186	0.018498	1.473746
O	-2.149945	1.488902	-0.297355
O	-1.840162	-0.913246	-0.827833
O	2.049118	-0.603679	1.681586
N	0.767844	-0.707354	2.125688
C	2.091721	0.088467	0.538637
C	3.386880	0.295733	-0.090972
C	0.054164	-0.065289	1.250437
C	0.832098	0.471659	0.201656
C	-3.124476	2.197477	-1.092704
C	-2.165432	-2.317959	-0.911309
C	4.560181	-0.198143	0.482235
C	3.458654	1.000577	-1.294045
C	5.779462	0.014478	-0.141243
C	4.679658	1.208944	-1.910897
C	-3.336388	1.580526	-2.452648
C	-1.494339	-3.138904	0.161739
C	5.844490	0.716668	-1.336559
H	0.515427	1.049275	-0.649149
H	-4.061142	2.257940	-0.535356
H	-2.720476	3.204179	-1.181586
H	-3.250288	-2.434539	-0.877762
H	-1.824908	-2.617781	-1.900603
H	4.533179	-0.748296	1.413531
H	2.558587	1.388664	-1.753413
H	-3.986338	2.236384	-3.032917
H	-2.398591	1.473665	-2.997872
H	-3.823956	0.606966	-2.396557
H	-0.410812	-3.021694	0.142209
H	-1.857980	-2.893988	1.160311
H	-1.718340	-4.191513	-0.015652
H	6.683508	-0.371344	0.311306
H	4.721354	1.756979	-2.842972
H	6.799250	0.879977	-1.819303

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	1.909750
P2	O4	1.586340
P2	O3	1.632599
P2	O5	1.590382
O3	C10	1.345656
O4	C12	1.443734
O5	C13	1.444295
O6	N7	1.360014
O6	C8	1.336867
N7	C10	1.299096
C8	C9	1.454924
C8	C11	1.359059
C9	C15	1.396188
C9	C14	1.396107
C10	C11	1.411891
C11	H21	1.076006
C12	H23	1.088377
C12	H22	1.091621
C12	C18	1.508305
C13	H24	1.091618
C13	H25	1.088371
C13	C19	1.508558
C14	C16	1.385849
C14	H26	1.081993
C15	H27	1.082475
C15	C17	1.383754
C16	H34	1.082108
C16	C20	1.387833
C17	C20	1.388896
C17	H35	1.082056
C18	H29	1.090024
C18	H28	1.090549
C18	H30	1.090270
C19	H31	1.090023
C19	H33	1.090701
C19	H32	1.090580
C20	H36	1.082256

Solvation input


CPCM Dielectric	-0.02458964Eh
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	-1600.38740750	Eh
Nuclear Repulsion	1888.15375861	Eh
Electronic Energy	-3488.54116611	Eh
One Electron Energy	-5949.55325239	Eh
Two Electron Energy	2461.01208629	Eh
Potential Energy	-3195.66151778	Eh
Kinetic Energy	1595.27411028	Eh
Virial Ratio	2.00320528
Dispersion correction	-0.016533393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05951	-0.97289	1.08662
y	-1.42541	2.05479	0.62938
z	-16.55038	13.40678	-3.14360
μ [Debye]			8.60431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.3874075	Eh
Final Single Point Energy	-1600.40394089
CPCM Dielectric	-0.02458964	Eh
Nuclear Repulsion	1888.15375861	Eh
Dispersion correction	-0.016533393	Eh

Report data

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