fenitrothion_CONF24_gas

Title:	fenitrothion_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389835
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H12NO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
fenitrothion_CONF24_gas
S	-2.486383	0.956637	1.626489
P	-2.380299	-0.005497	-0.020324
O	-1.132034	-1.018366	-0.209303
O	-3.579257	-0.999874	-0.352652
O	-2.265593	0.842335	-1.363013
O	4.587091	0.641307	1.480363
O	5.037393	-0.066905	-0.484210
N	4.265765	0.189707	0.408245
C	2.310117	-0.183742	-1.099073
C	0.176391	-0.654483	-0.047379
C	2.848247	-0.081374	0.188957
C	0.948982	-0.461922	-1.179055
C	0.724683	-0.538974	1.219089
C	2.067504	-0.241723	1.326462
C	3.064328	0.001850	-2.384271
C	-4.151418	-1.825997	0.655891
C	-2.983143	2.061132	-1.530023
H	0.480358	-0.545112	-2.150886
H	0.115577	-0.679620	2.100199
H	2.515765	-0.141497	2.303604
H	3.657081	0.914432	-2.394347
H	3.747209	-0.824690	-2.572029
H	2.360840	0.052508	-3.213484
H	-4.430183	-1.242334	1.534042
H	-3.460612	-2.615734	0.954308
H	-5.040233	-2.277788	0.223162
H	-2.601196	2.525882	-2.435172
H	-2.827288	2.729853	-0.683181
H	-4.050728	1.872722	-1.648056

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	1.910222
P2	O5	1.592102
P2	O4	1.592711
P2	O3	1.618574
O3	C10	1.367701
O4	C16	1.423730
O5	C17	1.424162
O6	N8	1.206909
O7	N8	1.207367
N8	C11	1.459770
C9	C11	1.399673
C9	C12	1.391571
C9	C15	1.501670
C10	C13	1.384885
C10	C12	1.383715
C11	C14	1.388953
C12	H18	1.082120
C13	C14	1.379513
C13	H19	1.080345
C14	H20	1.079717
C15	H21	1.088239
C15	H23	1.088603
C15	H22	1.088461
C16	H25	1.090848
C16	H24	1.090652
C16	H26	1.086905
C17	H27	1.086817
C17	H29	1.090490
C17	H28	1.090238

Total SCF energy

	Value	Units
Total Energy	-1520.70473067	Eh
Nuclear Repulsion	1534.31854603	Eh
Electronic Energy	-3055.02327670	Eh
One Electron Energy	-5138.98939586	Eh
Two Electron Energy	2083.96611917	Eh
Potential Energy	-3036.88048476	Eh
Kinetic Energy	1516.17575410	Eh
Virial Ratio	2.00298711
Dispersion correction	-0.012352696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.65190	4.74533	-1.90657
y	-0.25432	-0.13147	-0.38580
z	-7.53270	6.63768	-0.89502
μ [Debye]			5.44259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70473067	Eh
Final Single Point Energy	-1520.71708336
Nuclear Repulsion	1534.31854603	Eh
Dispersion correction	-0.012352696	Eh

Report data

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