Isoxathion_CONF28_gas

Title:	Isoxathion_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382846
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_CONF28_gas
S	-1.819143	0.285389	2.199186
P	-2.336198	-0.295377	0.459076
O	-1.336776	0.149374	-0.767328
O	-3.698276	0.278845	-0.133587
O	-2.476981	-1.862402	0.311506
O	1.859810	-0.861024	-1.266660
N	0.526499	-0.952190	-1.489077
C	2.120550	0.093327	-0.367378
C	3.512543	0.336555	-0.022413
C	-0.006517	-0.050285	-0.723072
C	0.951514	0.660099	0.030677
C	-4.233102	1.552497	0.248760
C	-2.489447	-2.626297	-0.910213
C	4.545032	-0.360985	-0.649367
C	3.827095	1.288699	0.946532
C	5.863020	-0.103802	-0.311859
C	5.145347	1.542178	1.279024
C	-3.477478	2.709928	-0.362388
C	-3.685845	-2.357393	-1.794490
C	6.168827	0.847379	0.649801
H	0.775858	1.445106	0.743699
H	-5.264934	1.534543	-0.099799
H	-4.243156	1.627715	1.338268
H	-1.556776	-2.463733	-1.451797
H	-2.496223	-3.660441	-0.569049
H	4.323847	-1.103781	-1.403382
H	3.037650	1.834037	1.447144
H	-3.994929	3.640601	-0.127666
H	-2.467071	2.785969	0.038160
H	-3.416645	2.621600	-1.446423
H	-3.685778	-3.086773	-2.605376
H	-4.622262	-2.462854	-1.248352
H	-3.655998	-1.367205	-2.244880
H	6.655598	-0.650508	-0.804907
H	5.374411	2.283865	2.032249
H	7.199950	1.045800	0.909631

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	1.905943
P2	O3	1.643385
P2	O4	1.592557
P2	O5	1.580242
O3	C10	1.345887
O4	C12	1.433324
O5	C13	1.440933
O6	N7	1.354806
O6	C8	1.336966
N7	C10	1.297807
C8	C9	1.454581
C8	C11	1.358795
C9	C15	1.394409
C9	C14	1.394872
C10	C11	1.410889
C11	H21	1.074938
C12	H23	1.092148
C12	C18	1.511329
C12	H22	1.089263
C13	H25	1.088987
C13	H24	1.090695
C13	C19	1.511828
C14	C16	1.384611
C14	H26	1.081299
C15	C17	1.382965
C15	H27	1.082233
C16	H34	1.081741
C16	C20	1.386742
C17	H35	1.081627
C17	C20	1.387868
C18	H29	1.089561
C18	H30	1.089327
C18	H28	1.090414
C19	H32	1.089158
C19	H33	1.088216
C19	H31	1.090656
C20	H36	1.081710

Total SCF energy

	Value	Units
Total Energy	-1600.36669496	Eh
Nuclear Repulsion	1877.67627083	Eh
Electronic Energy	-3478.04296578	Eh
One Electron Energy	-5928.41534245	Eh
Two Electron Energy	2450.37237666	Eh
Potential Energy	-3195.68620334	Eh
Kinetic Energy	1595.31950838	Eh
Virial Ratio	2.00316375
Dispersion correction	-0.016039173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.35649	5.53800	0.18151
y	4.15335	-3.49879	0.65456
z	-5.87823	5.42545	-0.45279
μ [Debye]			2.07497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36669496	Eh
Final Single Point Energy	-1600.38273413
Nuclear Repulsion	1877.67627083	Eh
Dispersion correction	-0.016039173	Eh

Report data

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