Fenthion_CONF25_gas

Title:	Fenthion_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383471
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF25_gas
S	-4.359233	-0.442588	0.415709
S	2.636176	-1.397352	-1.347274
P	2.464881	0.215608	-0.332472
O	1.220055	1.183600	-0.670524
O	2.396123	0.019245	1.257672
O	3.590706	1.326292	-0.503870
C	-1.987078	0.691983	1.028536
C	-0.068370	0.754675	-0.433219
C	-2.694637	-0.007502	0.037573
C	-0.675430	1.064569	0.774051
C	-0.756462	0.055066	-1.404698
C	-2.069979	-0.318305	-1.164846
C	-2.634355	1.038898	2.335280
C	-4.963582	-1.152627	-1.122051
C	1.971968	-1.194953	1.867051
C	4.956153	0.953941	-0.631557
H	-0.120483	1.618829	1.520921
H	-0.276229	-0.193943	-2.340898
H	-2.595017	-0.861718	-1.937127
H	-1.943803	1.569937	2.988135
H	-3.510546	1.674054	2.188746
H	-2.973479	0.146688	2.866131
H	-6.009866	-1.396027	-0.947743
H	-4.440630	-2.069666	-1.387330
H	-4.908769	-0.441289	-1.944228
H	0.887824	-1.300873	1.815828
H	2.277788	-1.143272	2.909379
H	2.434581	-2.060851	1.393273
H	5.356138	0.589184	0.315726
H	5.497634	1.849972	-0.923334
H	5.088747	0.185754	-1.394377

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	C9	1.761581
S1	C14	1.798360
S2	P3	1.913323
P3	O6	1.590748
P3	O4	1.612724
P3	O5	1.603697
O4	C8	1.378524
O5	C15	1.423210
O6	C16	1.421054
C7	C9	1.404253
C7	C10	1.387085
C7	C13	1.498965
C8	C11	1.380831
C8	C10	1.386383
C9	C12	1.390183
C10	H17	1.083044
C11	H18	1.081249
C11	C12	1.386457
C12	H19	1.080454
C13	H21	1.092065
C13	H20	1.088616
C13	H22	1.092175
C14	H23	1.088273
C14	H24	1.088491
C14	H25	1.088568
C15	H28	1.090071
C15	H27	1.087495
C15	H26	1.090510
C16	H30	1.086833
C16	H29	1.091046
C16	H31	1.090682

Total SCF energy

	Value	Units
Total Energy	-1753.69376382	Eh
Nuclear Repulsion	1545.40688647	Eh
Electronic Energy	-3299.10065029	Eh
One Electron Energy	-5485.38539885	Eh
Two Electron Energy	2186.28474856	Eh
Potential Energy	-3502.57709486	Eh
Kinetic Energy	1748.88333104	Eh
Virial Ratio	2.00275057
Dispersion correction	-0.013603065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.09223	7.86810	-0.22413
y	-2.24548	2.09447	-0.15101
z	5.99350	-5.48647	0.50704
μ [Debye]			1.46043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69376382	Eh
Final Single Point Energy	-1753.70736689
Nuclear Repulsion	1545.40688647	Eh
Dispersion correction	-0.013603065	Eh

Report data

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