DIAZINON_3

Title:	DIAZINON_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285640
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_3
S	1.147392	-2.346095	0.019647
P	1.736761	-0.543590	0.179962
O	0.683913	0.558531	-0.530148
O	1.845049	-0.005324	1.629220
O	3.042351	-0.088307	-0.523509
N	-1.345639	-0.421228	-0.009087
N	-3.361273	0.688212	-0.266560
C	-3.391646	-1.593259	0.623102
C	-2.699276	-0.379074	0.075836
C	-4.642347	-1.927370	-0.185298
C	-3.716277	-1.342815	2.102370
C	-0.629168	0.628605	-0.447530
C	-2.688792	1.763896	-0.718941
C	-1.305506	1.769839	-0.824673
C	-3.512671	2.944482	-1.093820
C	2.492171	1.247845	2.015583
C	3.432543	-0.476271	-1.874258
C	3.882957	0.977083	2.527051
C	4.885383	-0.127729	-2.053559
H	-2.688545	-2.429046	0.558628
H	-5.363748	-1.113627	-0.132576
H	-5.105100	-2.826032	0.219811
H	-4.407409	-2.110668	-1.233715
H	-2.821069	-1.123698	2.685925
H	-4.184273	-2.230003	2.526060
H	-4.410332	-0.508130	2.202078
H	-0.753176	2.624661	-1.183372
H	-2.909838	3.771357	-1.459571
H	-4.232436	2.650021	-1.858241
H	-4.089163	3.268481	-0.226546
H	2.493635	1.922649	1.159343
H	1.846173	1.658489	2.788242
H	3.249698	-1.545267	-1.981988
H	2.791369	0.069927	-2.566714
H	4.324862	1.911755	2.873151
H	3.858027	0.279636	3.362740
H	4.517313	0.568449	1.741999
H	5.196035	-0.398392	-3.062486
H	5.052171	0.940043	-1.918660
H	5.506034	-0.675868	-1.346330
H	-0.832361	-1.283686	0.210630

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	1.903177
P2	O3	1.681492
P2	O5	1.551360
P2	O4	1.549776
O3	C12	1.317542
O4	C16	1.462353
O5	C17	1.458523
N6	C9	1.356953
N6	C12	1.344512
N6	H41	1.027406
N7	C13	1.346839
N7	C9	1.301758
C8	C11	1.535038
C8	C10	1.526235
C8	C9	1.501040
C8	H20	1.094097
C10	H23	1.089941
C10	H22	1.088966
C10	H21	1.088750
C11	H24	1.090846
C11	H26	1.090116
C11	H25	1.088869
C12	C14	1.379161
C13	C15	1.487647
C13	C14	1.387334
C14	H27	1.079099
C15	H30	1.090634
C15	H29	1.090462
C15	H28	1.086694
C16	C18	1.506385
C16	H31	1.090188
C16	H32	1.087632
C17	C19	1.504784
C17	H34	1.090381
C17	H33	1.089858
C18	H35	1.090265
C18	H37	1.088897
C18	H36	1.088775
C19	H38	1.089815
C19	H39	1.089107
C19	H40	1.088961

Total SCF energy

	Value	Units
Total Energy	-1545.26046399	Eh
Nuclear Repulsion	1889.04226751	Eh
Electronic Energy	-3434.30273150	Eh
One Electron Energy	-5852.79882052	Eh
Two Electron Energy	2418.49608901	Eh
Potential Energy	-3085.57918448	Eh
Kinetic Energy	1540.31872049	Eh
Virial Ratio	2.00320826
Dispersion correction	-0.018270242	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.34368	4.73219	-0.61148
y	6.07453	-4.54512	1.52941
z	1.91575	-2.37784	-0.46209
μ [Debye]			4.34829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1545.26046399	Eh
Final Single Point Energy	-1545.27999301
Nuclear Repulsion	1889.04226751	Eh
Zero point vibrational energy	0.3453753	Eh
Dispersion correction	-0.018270242	Eh


Total enthalpy	-1544.91101531	Eh
Final Gibbs free energy	-1544.98471732	Eh

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