fenitrothion_CONF3_gas

Title:	fenitrothion_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389830
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_CONF3_gas
S	-2.420381	-0.659422	1.750482
P	-2.391990	-0.036322	-0.052042
O	-1.065303	0.761034	-0.530013
O	-2.496460	-1.122590	-1.214131
O	-3.506528	1.015123	-0.484903
O	4.543816	-1.718742	0.333090
O	5.158479	0.301421	0.033562
N	4.310065	-0.553242	0.122122
C	2.525629	1.174611	-0.217569
C	0.227110	0.386140	-0.338629
C	2.913242	-0.161230	-0.037278
C	1.162956	1.407799	-0.360081
C	0.630640	-0.928947	-0.159892
C	1.976170	-1.186136	-0.007000
C	3.435035	2.369062	-0.261943
C	-3.479002	-2.151605	-1.153770
C	-4.006754	1.995337	0.418492
H	0.814020	2.422896	-0.497434
H	-0.072791	-1.748017	-0.142661
H	2.303407	-2.204903	0.133860
H	2.839284	3.272588	-0.379234
H	4.024979	2.471125	0.646633
H	4.136353	2.317861	-1.092271
H	-3.242374	-2.858182	-1.944703
H	-4.477443	-1.747233	-1.323372
H	-3.456653	-2.663343	-0.190626
H	-3.281354	2.795780	0.566172
H	-4.255022	1.554651	1.384442
H	-4.904675	2.407652	-0.034253

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	1.907394
P2	O5	1.592200
P2	O3	1.619979
P2	O4	1.594159
O3	C10	1.359229
O4	C16	1.424045
O5	C17	1.423787
O6	N8	1.207285
O7	N8	1.207517
N8	C11	1.459519
C9	C12	1.389807
C9	C15	1.501899
C9	C11	1.402576
C10	C13	1.387169
C10	C12	1.385661
C11	C14	1.389048
C12	H18	1.082148
C13	C14	1.378395
C13	H19	1.079809
C14	H20	1.079264
C15	H22	1.088100
C15	H21	1.088593
C15	H23	1.088078
C16	H26	1.090881
C16	H24	1.086655
C16	H25	1.090489
C17	H27	1.090286
C17	H28	1.090367
C17	H29	1.086850

Total SCF energy

	Value	Units
Total Energy	-1520.70430801	Eh
Nuclear Repulsion	1527.86538123	Eh
Electronic Energy	-3048.56968923	Eh
One Electron Energy	-5125.99805126	Eh
Two Electron Energy	2077.42836202	Eh
Potential Energy	-3036.88013870	Eh
Kinetic Energy	1516.17583070	Eh
Virial Ratio	2.00298678
Dispersion correction	-0.012238693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.93050	4.75687	-2.17364
y	5.73368	-5.03183	0.70185
z	-2.65512	2.02596	-0.62916
μ [Debye]			6.02205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70430801	Eh
Final Single Point Energy	-1520.7165467
Nuclear Repulsion	1527.86538123	Eh
Dispersion correction	-0.012238693	Eh

Report data

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