Diazinon_CONF19_water

Title:	Diazinon_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385177
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_CONF19_water
S	-1.153348	-2.070681	1.015462
P	-1.386234	-0.175638	0.856122
O	-0.126277	0.774996	1.294361
O	-1.838512	0.396993	-0.555960
O	-2.379975	0.522692	1.881251
N	1.240546	0.082447	-0.410518
N	3.497280	0.747414	-0.473924
C	2.642618	-0.685184	-2.231929
C	2.454183	0.089776	-0.957931
C	1.984100	0.053605	-3.397007
C	2.118157	-2.112448	-2.116105
C	1.084638	0.769170	0.696428
C	3.325490	1.457424	0.645092
C	2.100638	1.496419	1.290454
C	4.500254	2.195455	1.193979
C	-1.758051	-0.338583	-1.796226
C	-3.605968	-0.088461	2.329664
C	-3.098379	-0.922786	-2.159532
C	-4.712868	0.029955	1.312570
H	3.717411	-0.722502	-2.419150
H	0.901725	0.110365	-3.271539
H	2.183311	-0.468944	-4.333475
H	2.366634	1.070239	-3.496933
H	2.349864	-2.669408	-3.024613
H	1.036631	-2.134847	-1.981493
H	2.572945	-2.642563	-1.278087
H	1.949090	2.059428	2.200692
H	4.829998	1.742064	2.130362
H	5.334553	2.181279	0.496783
H	4.243091	3.231393	1.414561
H	-1.426023	0.383969	-2.540557
H	-0.999179	-1.116742	-1.722744
H	-3.417565	-1.131656	2.590595
H	-3.859944	0.444471	3.244106
H	-3.020717	-1.406112	-3.133923
H	-3.414884	-1.675359	-1.437309
H	-3.868917	-0.154966	-2.227367
H	-5.641063	-0.323041	1.762623
H	-4.863794	1.064379	1.003995
H	-4.525773	-0.576602	0.426625

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	1.915937
P2	O3	1.638063
P2	O4	1.589477
P2	O5	1.589363
O3	C12	1.350508
O4	C16	1.444232
O5	C17	1.441402
N6	C9	1.331401
N6	C12	1.311955
N7	C13	1.336347
N7	C9	1.324689
C8	C9	1.503044
C8	C11	1.524978
C8	H20	1.091615
C8	C10	1.528680
C10	H22	1.090740
C10	H23	1.090808
C10	H21	1.091100
C11	H25	1.090101
C11	H26	1.090930
C11	H24	1.090541
C12	C14	1.383479
C13	C15	1.491991
C13	C14	1.385018
C14	H27	1.080962
C15	H30	1.089934
C15	H28	1.091379
C15	H29	1.087354
C16	H32	1.089412
C16	C18	1.506573
C16	H31	1.089198
C17	H34	1.088451
C17	C19	1.507889
C17	H33	1.091713
C18	H37	1.089898
C18	H35	1.090446
C18	H36	1.090022
C19	H39	1.089968
C19	H40	1.089869
C19	H38	1.090275

Solvation input


CPCM Dielectric	-0.02280535Eh
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	-1544.88551161	Eh
Nuclear Repulsion	1901.61987572	Eh
Electronic Energy	-3446.50538733	Eh
One Electron Energy	-5901.32044876	Eh
Two Electron Energy	2454.81506143	Eh
Potential Energy	-3084.73569930	Eh
Kinetic Energy	1539.85018769	Eh
Virial Ratio	2.00327001
Dispersion correction	-0.020100206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96619	1.31003	-0.65615
y	-1.54643	2.45087	0.90445
z	-16.04481	15.70701	-0.33780
μ [Debye]			2.96713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88551161	Eh
Final Single Point Energy	-1544.90561182
CPCM Dielectric	-0.02280535	Eh
Nuclear Repulsion	1901.61987572	Eh
Dispersion correction	-0.020100206	Eh

Report data

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