Diazinon_CONF21_water

Title:	Diazinon_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385175
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_CONF21_water
S	-1.575375	-0.050065	-2.024308
P	-1.490520	0.616772	-0.230613
O	-0.177248	1.516632	0.165082
O	-2.517926	1.762121	0.168476
O	-1.617930	-0.425670	0.961681
N	1.279610	-0.240603	-0.022445
N	3.598932	0.100699	0.172948
C	2.766452	-2.136680	-0.255357
C	2.542977	-0.668185	-0.025839
C	2.034306	-2.629092	-1.499312
C	2.352981	-2.932882	0.982371
C	1.085942	1.039328	0.173639
C	3.391090	1.406890	0.387892
C	2.116500	1.941620	0.390111
C	4.592476	2.258703	0.616185
C	-3.869672	1.809725	-0.332897
C	-1.508063	-1.856858	0.812834
C	-4.794306	0.899173	0.434855
C	-2.871058	-2.495520	0.746753
H	3.839505	-2.271670	-0.403745
H	0.953295	-2.537429	-1.390971
H	2.264128	-3.680232	-1.676979
H	2.331010	-2.070383	-2.388088
H	2.879489	-2.591718	1.874698
H	2.584837	-3.989637	0.844452
H	1.281715	-2.849684	1.169647
H	1.934032	2.994426	0.551684
H	5.259232	2.216963	-0.245908
H	4.323152	3.297544	0.793088
H	5.157529	1.896818	1.475991
H	-4.169023	2.850411	-0.224525
H	-3.872410	1.569760	-1.397840
H	-0.919167	-2.097036	-0.071557
H	-0.955156	-2.196734	1.687284
H	-4.565672	-0.153142	0.270028
H	-4.758690	1.101927	1.504819
H	-5.816406	1.070104	0.096589
H	-3.477381	-2.243759	1.616581
H	-3.408495	-2.200253	-0.154234
H	-2.752809	-3.579290	0.724676

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	1.915519
P2	O4	1.589547
P2	O3	1.640429
P2	O5	1.588862
O3	C12	1.350386
O4	C16	1.442518
O5	C17	1.443096
N6	C12	1.309267
N6	C9	1.333767
N7	C9	1.321264
N7	C13	1.339975
C8	C9	1.503029
C8	C11	1.528681
C8	H20	1.091643
C8	C10	1.525100
C10	H23	1.090922
C10	H22	1.090541
C10	H21	1.090287
C11	H25	1.090647
C11	H26	1.090690
C11	H24	1.090803
C12	C14	1.386737
C13	C14	1.382216
C13	C15	1.490313
C14	H27	1.080648
C15	H30	1.090648
C15	H29	1.087668
C15	H28	1.090647
C16	H31	1.088294
C16	H32	1.091648
C16	C18	1.507812
C17	C19	1.506656
C17	H34	1.088983
C17	H33	1.089326
C18	H37	1.090105
C18	H36	1.089587
C18	H35	1.089407
C19	H38	1.089776
C19	H40	1.090425
C19	H39	1.089862

Solvation input


CPCM Dielectric	-0.02271426Eh
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	-1544.88609519	Eh
Nuclear Repulsion	1904.12493126	Eh
Electronic Energy	-3449.01102646	Eh
One Electron Energy	-5906.28548343	Eh
Two Electron Energy	2457.27445697	Eh
Potential Energy	-3084.74351364	Eh
Kinetic Energy	1539.85741844	Eh
Virial Ratio	2.00326568
Dispersion correction	-0.020140875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11539	-0.36576	-0.48115
y	-15.33684	15.31697	-0.01987
z	5.60042	-4.52006	1.08036
μ [Debye]			3.00650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88609519	Eh
Final Single Point Energy	-1544.90623607
CPCM Dielectric	-0.02271426	Eh
Nuclear Repulsion	1904.12493126	Eh
Dispersion correction	-0.020140875	Eh

Report data

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