DIAZINON_1

Title:	DIAZINON_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285642
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H22N2O3PS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
DIAZINON_1
S	1.548820	0.223890	1.889736
P	1.622089	-0.222661	0.050013
O	0.404066	-1.258219	-0.461624
O	1.427292	0.878319	-1.043035
O	2.838885	-1.048767	-0.466108
N	-1.314414	0.155940	0.028977
N	-3.476313	-0.635849	-0.124006
C	-3.112863	1.670825	0.642431
C	-2.600131	0.350188	0.152587
C	-2.519863	2.810097	-0.186958
C	-2.758285	1.808772	2.129049
C	-0.879522	-1.037354	-0.354702
C	-3.088201	-1.875769	-0.540293
C	-1.752320	-2.099938	-0.663369
C	-4.158636	-2.871835	-0.820141
C	2.238871	2.080913	-1.043165
C	3.741096	-1.826555	0.365158
C	1.752962	2.968159	-2.158764
C	5.046006	-1.090576	0.528788
H	-4.201585	1.674267	0.532814
H	-1.435276	2.822914	-0.085969
H	-2.912607	3.760639	0.170388
H	-2.768789	2.715216	-1.244147
H	-3.197417	1.011197	2.729438
H	-3.134341	2.759445	2.503755
H	-1.676436	1.785337	2.261924
H	-1.364128	-3.055016	-0.981858
H	-4.758016	-3.050156	0.074148
H	-4.821686	-2.507954	-1.606800
H	-3.728260	-3.815909	-1.141018
H	2.138670	2.558000	-0.067259
H	3.279462	1.786210	-1.188415
H	3.262319	-2.014814	1.325837
H	3.865374	-2.769385	-0.163620
H	2.350073	3.879503	-2.182902
H	1.848005	2.469495	-3.122274
H	0.710143	3.245845	-2.008071
H	5.741769	-1.706189	1.099165
H	5.494603	-0.875031	-0.440354
H	4.897420	-0.155883	1.069595
H	-4.461784	-0.442199	-0.017274

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	P2	1.894560
P2	O3	1.678610
P2	O4	1.563604
P2	O5	1.558661
O3	C12	1.306833
O4	C16	1.450825
O5	C17	1.452564
N6	C12	1.326760
N6	C9	1.306170
N7	C13	1.364305
N7	C9	1.347764
N7	H41	1.009973
C8	C11	1.534532
C8	C10	1.528881
C8	C9	1.498974
C8	H20	1.094232
C10	H23	1.090236
C10	H21	1.089354
C10	H22	1.088795
C11	H24	1.090610
C11	H26	1.090230
C11	H25	1.088853
C12	C14	1.409304
C13	C15	1.488722
C13	C14	1.360139
C14	H27	1.079028
C15	H29	1.091273
C15	H28	1.091241
C15	H30	1.086030
C16	C18	1.505946
C16	H32	1.091227
C16	H31	1.090892
C17	C19	1.507060
C17	H33	1.089758
C17	H34	1.088108
C18	H35	1.089804
C18	H37	1.089628
C18	H36	1.089059
C19	H38	1.090136
C19	H40	1.090046
C19	H39	1.089466

Total SCF energy

	Value	Units
Total Energy	-1545.26484446	Eh
Nuclear Repulsion	1906.82029021	Eh
Electronic Energy	-3452.08513467	Eh
One Electron Energy	-5889.85334219	Eh
Two Electron Energy	2437.76820751	Eh
Potential Energy	-3085.59360167	Eh
Kinetic Energy	1540.32875721	Eh
Virial Ratio	2.00320457
Dispersion correction	-0.019002865	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.37383	2.68745	-3.68639
y	10.17102	-11.16722	-0.99619
z	-2.67577	1.85787	-0.81790
μ [Debye]			9.92630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1545.26484446	Eh
Final Single Point Energy	-1545.28391902
Nuclear Repulsion	1906.82029021	Eh
Zero point vibrational energy	0.34613936	Eh
Dispersion correction	-0.019002865	Eh


Total enthalpy	-1544.91417109	Eh
Final Gibbs free energy	-1544.98736591	Eh

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