Diazinon_CONF28_water

Title:	Diazinon_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385173
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_CONF28_water
S	-1.358402	-1.951057	0.783866
P	-1.462895	-0.048975	0.573803
O	-0.178093	0.816521	1.098675
O	-1.662906	0.544408	-0.884296
O	-2.588585	0.714658	1.395414
N	1.274940	-0.006285	-0.472987
N	3.581947	0.412495	-0.303496
C	2.774023	-0.881025	-2.179946
C	2.524060	-0.120017	-0.904865
C	3.222682	0.089959	-3.274895
C	1.578916	-1.701364	-2.642100
C	1.085375	0.677116	0.633291
C	3.380405	1.111820	0.811990
C	2.107517	1.271379	1.343714
C	4.561951	1.724411	1.486368
C	-2.293458	-0.205454	-1.944935
C	-3.160101	0.228564	2.628544
C	-3.786569	-0.311128	-1.759923
C	-4.585404	-0.201302	2.398495
H	3.606976	-1.561356	-1.978354
H	2.438630	0.816869	-3.496052
H	3.441520	-0.454922	-4.193985
H	4.121644	0.635357	-2.989862
H	0.742058	-1.066616	-2.936546
H	1.224040	-2.384242	-1.870341
H	1.859043	-2.299697	-3.509829
H	1.931583	1.826787	2.254355
H	5.490868	1.417884	1.011703
H	4.497578	2.812927	1.445022
H	4.597904	1.448032	2.540279
H	-2.049481	0.343049	-2.852438
H	-1.832146	-1.192286	-2.013079
H	-2.563386	-0.593715	3.025472
H	-3.103043	1.055325	3.335385
H	-4.248348	0.670955	-1.659900
H	-4.218103	-0.796394	-2.635784
H	-4.050097	-0.911667	-0.888351
H	-4.640086	-1.049638	1.715721
H	-5.026496	-0.505046	3.348433
H	-5.187389	0.613121	1.995168

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	1.916497
P2	O3	1.635631
P2	O4	1.586871
P2	O5	1.589137
O3	C12	1.353650
O4	C16	1.443899
O5	C17	1.443443
N6	C12	1.314086
N6	C9	1.326557
N7	C13	1.331910
N7	C9	1.328284
C8	C9	1.505804
C8	H20	1.094212
C8	C10	1.530692
C8	C11	1.521454
C10	H22	1.090647
C10	H23	1.089420
C10	H21	1.091809
C11	H26	1.090609
C11	H25	1.089895
C11	H24	1.090841
C12	C14	1.379356
C13	C14	1.388680
C13	C15	1.492014
C14	H27	1.081063
C15	H30	1.090141
C15	H29	1.091201
C15	H28	1.087268
C16	H32	1.091462
C16	C18	1.508236
C16	H31	1.088091
C17	C19	1.506385
C17	H34	1.089226
C17	H33	1.090763
C18	H37	1.090748
C18	H36	1.090338
C18	H35	1.089831
C19	H40	1.090112
C19	H39	1.090507
C19	H38	1.090341

Solvation input


CPCM Dielectric	-0.02320087Eh
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	-1544.88457209	Eh
Nuclear Repulsion	1886.86047508	Eh
Electronic Energy	-3431.74504717	Eh
One Electron Energy	-5872.22018757	Eh
Two Electron Energy	2440.47514040	Eh
Potential Energy	-3084.73656686	Eh
Kinetic Energy	1539.85199478	Eh
Virial Ratio	2.00326822
Dispersion correction	-0.019001162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12312	0.53118	-0.59194
y	-0.58937	1.51908	0.92970
z	-10.62844	11.05672	0.42828
μ [Debye]			3.00552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88457209	Eh
Final Single Point Energy	-1544.90357325
CPCM Dielectric	-0.02320087	Eh
Nuclear Repulsion	1886.86047508	Eh
Dispersion correction	-0.019001162	Eh

Report data

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