Isoxathion_CONF150_water

Title:	Isoxathion_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382744
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_CONF150_water
S	-4.183093	-0.356890	0.693885
P	-2.374068	-0.394979	0.077862
O	-1.363427	0.135946	1.240369
O	-2.029576	0.466367	-1.213930
O	-1.699006	-1.789424	-0.248827
O	1.882518	0.882713	1.816398
N	0.572762	0.795099	2.177482
C	2.047256	0.459770	0.556260
C	3.390811	0.483730	-0.000860
C	-0.034390	0.320629	1.131216
C	0.843796	0.080649	0.051529
C	-2.685708	1.720056	-1.508172
C	-2.309660	-2.742447	-1.154901
C	4.490032	0.855774	0.775791
C	3.585479	0.130105	-1.337311
C	5.758748	0.875126	0.218568
C	4.856018	0.151056	-1.886778
C	-2.274798	2.820918	-0.562318
C	-3.017884	-3.828292	-0.386739
C	5.946495	0.524866	-1.111443
H	0.630181	-0.310758	-0.927663
H	-2.389537	1.949737	-2.529411
H	-3.766229	1.567635	-1.494046
H	-2.990659	-2.236011	-1.841675
H	-1.487699	-3.145213	-1.743959
H	4.366987	1.130412	1.814858
H	2.743738	-0.159235	-1.953093
H	-1.191593	2.939813	-0.531021
H	-2.704936	3.760032	-0.910694
H	-2.639794	2.651934	0.451202
H	-3.868359	-3.436867	0.170336
H	-3.390255	-4.573224	-1.090264
H	-2.344402	-4.330855	0.307312
H	6.603979	1.165850	0.827880
H	4.994999	-0.124188	-2.923683
H	6.938672	0.542260	-1.542564

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	1.911415
P2	O5	1.583323
P2	O3	1.629325
P2	O4	1.590383
O3	C10	1.346240
O4	C12	1.445276
O5	C13	1.449869
O6	N7	1.361440
O6	C8	1.339391
N7	C10	1.299395
C8	C9	1.454681
C8	C11	1.358971
C9	C14	1.396385
C9	C15	1.396083
C10	C11	1.412277
C11	H21	1.075940
C12	H22	1.087842
C12	H23	1.091310
C12	C18	1.508438
C13	C19	1.506889
C13	H25	1.088499
C13	H24	1.091740
C14	C16	1.385825
C14	H26	1.081770
C15	C17	1.384421
C15	H27	1.082328
C16	H34	1.081756
C16	C20	1.388114
C17	H35	1.081780
C17	C20	1.389251
C18	H28	1.090160
C18	H29	1.090101
C18	H30	1.090413
C19	H33	1.089887
C19	H31	1.089428
C19	H32	1.090198
C20	H36	1.081935

Solvation input


CPCM Dielectric	-0.02994713Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37877346	Eh
Nuclear Repulsion	1876.38330886	Eh
Electronic Energy	-3476.76208232	Eh
One Electron Energy	-5925.98949689	Eh
Two Electron Energy	2449.22741457	Eh
Potential Energy	-3195.64143008	Eh
Kinetic Energy	1595.26265663	Eh
Virial Ratio	2.00320707
Dispersion correction	-0.016017646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91837	-0.53557	1.38280
y	-2.18389	1.76478	-0.41911
z	-13.29059	9.86085	-3.42974
μ [Debye]			9.45976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37877346	Eh
Final Single Point Energy	-1600.3947911
CPCM Dielectric	-0.02994713	Eh
Nuclear Repulsion	1876.38330886	Eh
Dispersion correction	-0.016017646	Eh

Report data

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