Isoxathion_CONF165_gas

Title:	Isoxathion_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382853
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_CONF165_gas
S	-3.943520	-0.461380	1.573427
P	-2.554739	-0.301768	0.281406
O	-1.174241	0.179459	1.038752
O	-2.742460	0.701217	-0.930077
O	-2.119141	-1.583944	-0.553209
O	1.458061	1.242872	-0.844822
N	0.126704	1.213456	-0.579199
C	2.125840	0.476933	0.021405
C	3.571728	0.393674	-0.118018
C	0.002918	0.420699	0.441660
C	1.243518	-0.088675	0.885061
C	-3.090108	2.072896	-0.685054
C	-2.253643	-2.907602	-0.023055
C	4.341219	-0.091438	0.938553
C	4.205064	0.789505	-1.295717
C	5.716393	-0.184619	0.819170
C	5.581753	0.694277	-1.409645
C	-2.930409	2.834212	-1.976035
C	-1.207948	-3.218812	1.024742
C	6.341144	0.207271	-0.356268
H	1.423759	-0.768742	1.698718
H	-4.117198	2.114219	-0.315103
H	-2.438073	2.496341	0.083025
H	-3.259436	-3.038403	0.382790
H	-2.147371	-3.563574	-0.885860
H	3.864691	-0.382957	1.865675
H	3.624758	1.166217	-2.126873
H	-1.896600	2.800841	-2.315530
H	-3.572018	2.431480	-2.758926
H	-3.206542	3.876831	-1.817973
H	-1.359193	-2.630863	1.930136
H	-1.274381	-4.271049	1.302340
H	-0.202065	-3.034450	0.647038
H	6.302463	-0.558407	1.647918
H	6.063300	1.002032	-2.328035
H	7.416511	0.135949	-0.449343

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	1.903551
P2	O3	1.646489
P2	O5	1.590693
P2	O4	1.583954
O3	C10	1.341797
O4	C12	1.436105
O5	C13	1.432210
O6	N7	1.357915
O6	C8	1.335268
N7	C10	1.298437
C8	C9	1.454979
C8	C11	1.358052
C9	C15	1.394551
C9	C14	1.394200
C10	C11	1.412499
C11	H21	1.075647
C12	H23	1.092886
C12	H22	1.092467
C12	C18	1.507229
C13	H24	1.092446
C13	H25	1.089048
C13	C19	1.512682
C14	H26	1.082413
C14	C16	1.383488
C15	C17	1.384673
C15	H27	1.081428
C16	C20	1.387640
C16	H34	1.081674
C17	H35	1.081684
C17	C20	1.386886
C18	H28	1.088637
C18	H30	1.090086
C18	H29	1.089391
C19	H33	1.090161
C19	H32	1.090265
C19	H31	1.090091
C20	H36	1.081741

Total SCF energy

	Value	Units
Total Energy	-1600.36739728	Eh
Nuclear Repulsion	1872.93532046	Eh
Electronic Energy	-3473.30271775	Eh
One Electron Energy	-5918.89501074	Eh
Two Electron Energy	2445.59229299	Eh
Potential Energy	-3195.69233102	Eh
Kinetic Energy	1595.32493374	Eh
Virial Ratio	2.00316078
Dispersion correction	-0.015895952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.67529	-4.97657	1.69872
y	-2.51412	1.98016	-0.53396
z	-3.82367	3.70993	-0.11374
μ [Debye]			4.53530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36739728	Eh
Final Single Point Energy	-1600.38329323
Nuclear Repulsion	1872.93532046	Eh
Dispersion correction	-0.015895952	Eh

Report data

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