fenitrothion_CONF39_gas

Title:	fenitrothion_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389820
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_CONF39_gas
S	-3.950076	-1.241473	0.067161
P	-2.362073	-0.203136	-0.064526
O	-1.045813	-1.100797	-0.342494
O	-2.337377	0.933305	-1.196879
O	-1.881839	0.625487	1.209534
O	4.552660	1.472874	-0.934949
O	5.022825	0.103877	0.635190
N	4.251161	0.618103	-0.137616
C	2.311297	-0.499370	0.975609
C	0.236682	-0.625136	-0.276166
C	2.861323	0.171785	-0.123444
C	0.976760	-0.876872	0.865238
C	0.799756	0.039152	-1.352731
C	2.115640	0.442669	-1.263314
C	3.024751	-0.821113	2.256740
C	-3.024365	0.762949	-2.431259
C	-2.795934	1.470601	1.900624
H	0.502248	-1.391618	1.690246
H	0.229213	0.228888	-2.250409
H	2.570757	0.968278	-2.089347
H	2.309603	-1.198223	2.985585
H	3.790130	-1.580792	2.110851
H	3.516034	0.047672	2.690648
H	-4.063179	0.474324	-2.268604
H	-2.543045	0.006211	-3.053675
H	-2.987573	1.720998	-2.944310
H	-2.305659	1.777780	2.820600
H	-3.717142	0.937887	2.141662
H	-3.034213	2.355450	1.309220

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	1.901904
P2	O3	1.617282
P2	O5	1.593885
P2	O4	1.604472
O3	C10	1.369469
O4	C16	1.422908
O5	C17	1.423865
O6	N8	1.207176
O7	N8	1.207113
N8	C11	1.459812
C9	C12	1.391287
C9	C15	1.501277
C9	C11	1.400320
C10	C12	1.383434
C10	C13	1.384674
C11	C14	1.388785
C12	H18	1.082018
C13	C14	1.379265
C13	H19	1.080437
C14	H20	1.079688
C15	H23	1.088312
C15	H22	1.088210
C15	H21	1.088514
C16	H26	1.087397
C16	H25	1.091661
C16	H24	1.090365
C17	H27	1.086777
C17	H28	1.091104
C17	H29	1.090639

Total SCF energy

	Value	Units
Total Energy	-1520.70220100	Eh
Nuclear Repulsion	1537.39789169	Eh
Electronic Energy	-3058.10009269	Eh
One Electron Energy	-5144.93909911	Eh
Two Electron Energy	2086.83900642	Eh
Potential Energy	-3036.87235872	Eh
Kinetic Energy	1516.17015773	Eh
Virial Ratio	2.00298914
Dispersion correction	-0.012763805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.10661	1.93312	-1.17349
y	4.31867	-3.71139	0.60728
z	3.07110	-3.07521	-0.00412
μ [Debye]			3.35853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.702201	Eh
Final Single Point Energy	-1520.7149648
Nuclear Repulsion	1537.39789169	Eh
Dispersion correction	-0.012763805	Eh

Report data

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