Diazinon_CONF122_water

Title:	Diazinon_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385190
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H21N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Diazinon_CONF122_water
S	-1.510497	-0.498391	-2.319933
P	-1.619917	0.446760	-0.661137
O	-0.373032	1.432076	-0.262421
O	-2.781665	1.525725	-0.678977
O	-1.755258	-0.376103	0.691041
N	1.153756	-0.276811	-0.123709
N	3.403588	0.176488	0.395340
C	2.746718	-2.101585	-0.112169
C	2.415385	-0.647393	0.078868
C	2.716060	-2.442814	-1.602882
C	1.821043	-3.019489	0.677613
C	0.889303	1.004955	-0.029727
C	3.120559	1.477417	0.509864
C	1.839616	1.956760	0.291112
C	4.226897	2.407960	0.875939
C	-3.252075	2.246240	0.487221
C	-2.199892	-1.744956	0.767888
C	-4.443136	1.561043	1.107965
C	-1.864866	-2.258052	2.143511
H	3.767616	-2.240559	0.248241
H	3.016685	-3.479756	-1.758284
H	3.397193	-1.811071	-2.174570
H	1.713789	-2.320569	-2.016586
H	0.792302	-2.958754	0.320404
H	1.826589	-2.780712	1.742044
H	2.146553	-4.054956	0.570320
H	1.595880	3.007086	0.369297
H	4.381346	3.148396	0.090031
H	3.984217	2.956367	1.786612
H	5.158874	1.870404	1.032055
H	-2.447656	2.379749	1.212507
H	-3.524181	3.232799	0.115465
H	-3.274540	-1.781707	0.583181
H	-1.700921	-2.332668	-0.004357
H	-5.232937	1.394551	0.375377
H	-4.179944	0.606011	1.561791
H	-4.848409	2.201161	1.892411
H	-2.358667	-1.674495	2.920838
H	-2.204804	-3.289290	2.233689
H	-0.789531	-2.241300	2.323623

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	1.912299
P2	O4	1.585605
P2	O3	1.638458
P2	O5	1.588649
O3	C12	1.352800
O4	C16	1.449291
O5	C17	1.441306
N6	C12	1.312133
N6	C9	1.330442
N7	C9	1.324945
N7	C13	1.336277
C8	C9	1.503646
C8	H20	1.091532
C8	C11	1.524197
C8	C10	1.529576
C10	H21	1.090768
C10	H23	1.091165
C10	H22	1.090811
C11	H26	1.090716
C11	H25	1.090898
C11	H24	1.090686
C12	C14	1.382738
C13	C15	1.491276
C13	C14	1.385077
C14	H27	1.081067
C15	H30	1.087161
C15	H29	1.090399
C15	H28	1.090757
C16	H31	1.091309
C16	C18	1.507795
C16	H32	1.088826
C17	C19	1.505938
C17	H34	1.091210
C17	H33	1.091025
C18	H36	1.089639
C18	H37	1.090575
C18	H35	1.090041
C19	H40	1.090443
C19	H38	1.090236
C19	H39	1.089560

Solvation input


CPCM Dielectric	-0.02700189Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1544.88598207	Eh
Nuclear Repulsion	1900.61509100	Eh
Electronic Energy	-3445.50107306	Eh
One Electron Energy	-5899.29133095	Eh
Two Electron Energy	2453.79025789	Eh
Potential Energy	-3084.72690313	Eh
Kinetic Energy	1539.84092107	Eh
Virial Ratio	2.00327635
Dispersion correction	-0.019843412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.56649	-3.99323	-0.42674
y	-10.43060	11.27956	0.84896
z	14.43339	-12.00486	2.42853
μ [Debye]			6.62850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88598207	Eh
Final Single Point Energy	-1544.90582548
CPCM Dielectric	-0.02700189	Eh
Nuclear Repulsion	1900.615091	Eh
Dispersion correction	-0.019843412	Eh

Report data

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