AZAMETHIPHOS_6

Title:	AZAMETHIPHOS_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285732
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C9H11ClN2O5PS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
AZAMETHIPHOS_6
Cl	-4.791513	1.211023	-0.628666
S	1.757513	0.450725	1.835061
P	2.007341	0.759109	-0.229331
O	-1.035055	-2.298739	-0.899097
O	2.701989	2.156270	-0.301052
O	3.121438	-0.283395	-0.554046
O	0.975353	-3.215584	-0.372703
O	0.742138	0.624999	-0.963474
N	0.049132	-1.499987	0.897176
N	-1.506539	0.316131	1.340769
C	-1.050310	-0.747490	0.702295
C	1.177577	-1.270427	1.782416
C	-1.735668	-1.255754	-0.403987
C	0.114924	-2.441573	-0.155654
C	-2.885673	-0.692277	-0.849730
C	-3.350223	0.437179	-0.135835
C	-2.655825	0.928112	0.931833
C	1.981455	3.380139	-0.540750
C	3.463386	-0.622983	-1.917157
H	0.915507	-1.531716	2.806803
H	1.971221	-1.932365	1.443074
H	-3.417664	-1.067029	-1.713267
H	-2.965559	1.797221	1.490483
H	1.612727	3.773943	0.405002
H	1.159044	3.203330	-1.230563
H	2.695380	4.073995	-0.972808
H	4.050525	0.182760	-2.352853
H	2.558733	-0.797648	-2.496472
H	4.054767	-1.530429	-1.859905
H	-0.941703	0.737938	2.068337

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.708518
S2	P3	2.102196
S2	C12	1.816992
P3	O5	1.561966
P3	O6	1.559957
P3	O8	1.468908
O4	C14	1.376794
O4	C13	1.350485
O5	C18	1.440305
O6	C19	1.445794
O7	C14	1.177515
N9	C12	1.452493
N9	C14	1.413989
N9	C11	1.346478
N10	C17	1.364774
N10	C11	1.321773
N10	H30	1.013073
C11	C13	1.397107
C12	H20	1.089184
C12	H21	1.087743
C13	C15	1.355988
C15	C16	1.414611
C15	H22	1.081272
C16	C17	1.364961
C17	H23	1.078599
C18	H24	1.088802
C18	H25	1.087871
C18	H26	1.085265
C19	H28	1.088352
C19	H27	1.088019
C19	H29	1.084651

Total SCF energy

	Value	Units
Total Energy	-2034.94779796	Eh
Nuclear Repulsion	2050.59694171	Eh
Electronic Energy	-4085.54473967	Eh
One Electron Energy	-6855.79254317	Eh
Two Electron Energy	2770.24780350	Eh
Potential Energy	-4064.56472619	Eh
Kinetic Energy	2029.61692823	Eh
Virial Ratio	2.00262654
Dispersion correction	-0.016541354	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.02573	-17.11600	-1.09026
y	4.22554	-3.25746	0.96808
z	-1.34753	2.50791	1.16038
μ [Debye]			4.73643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.94779796	Eh
Final Single Point Energy	-2034.964311
Nuclear Repulsion	2050.59694171	Eh
Zero point vibrational energy	0.21720535	Eh
Dispersion correction	-0.016541354	Eh


Total enthalpy	-2034.72683088	Eh
Final Gibbs free energy	-2034.79370604	Eh

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