Diazinon_CONF62_water

Title:	Diazinon_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385163
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_CONF62_water
S	-1.136695	-2.374621	0.810365
P	-1.501952	-0.497636	0.744844
O	-0.308832	0.486024	1.292595
O	-1.859381	0.169001	-0.652951
O	-2.646352	-0.071339	1.756431
N	1.149087	-0.020649	-0.401912
N	3.390890	0.688261	-0.303029
C	2.626134	-0.580152	-2.228955
C	2.383518	0.068546	-0.895232
C	1.813813	0.117610	-3.318621
C	2.313595	-2.073419	-2.178645
C	0.928313	0.554422	0.754095
C	3.154225	1.280266	0.874305
C	1.901136	1.243748	1.458874
C	4.299088	1.952357	1.552196
C	-2.184587	-0.581912	-1.841678
C	-3.494226	1.096009	1.633696
C	-3.628153	-1.014215	-1.846679
C	-2.768154	2.401722	1.841254
H	3.686476	-0.453739	-2.455355
H	0.741760	0.001270	-3.152508
H	2.047422	-0.311186	-4.293894
H	2.034692	1.184908	-3.364396
H	1.254725	-2.254050	-1.990321
H	2.886289	-2.578430	-1.399532
H	2.566047	-2.541378	-3.130829
H	1.694967	1.718310	2.407834
H	4.981579	2.393717	0.828399
H	3.960690	2.725420	2.239419
H	4.866672	1.221558	2.132276
H	-1.971879	0.095142	-2.666901
H	-1.514633	-1.438790	-1.926477
H	-4.001171	1.072657	0.668157
H	-4.248355	0.954391	2.405193
H	-4.302369	-0.162312	-1.759097
H	-3.845553	-1.517418	-2.789253
H	-3.842202	-1.715538	-1.039457
H	-3.510243	3.199565	1.884612
H	-2.216283	2.412221	2.780726
H	-2.085221	2.637266	1.025888

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	1.913316
P2	O5	1.585777
P2	O4	1.589337
P2	O3	1.640474
O3	C12	1.350995
O4	C16	1.443157
O5	C17	1.447983
N6	C12	1.309885
N6	C9	1.332344
N7	C13	1.338878
N7	C9	1.322705
C8	C10	1.527779
C8	C11	1.526453
C8	H20	1.091587
C8	C9	1.502827
C10	H23	1.090875
C10	H22	1.090686
C10	H21	1.091067
C11	H24	1.090550
C11	H25	1.090886
C11	H26	1.090583
C12	C14	1.385016
C13	C14	1.383216
C13	C15	1.490622
C14	H27	1.080851
C15	H30	1.092113
C15	H29	1.088308
C15	H28	1.088336
C16	H31	1.088412
C16	H32	1.090995
C16	C18	1.506915
C17	C19	1.508359
C17	H34	1.088106
C17	H33	1.090781
C18	H35	1.089943
C18	H36	1.090377
C18	H37	1.090540
C19	H39	1.089624
C19	H38	1.090472
C19	H40	1.089358

Solvation input


CPCM Dielectric	-0.02646214Eh
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	-1544.88552031	Eh
Nuclear Repulsion	1908.02051438	Eh
Electronic Energy	-3452.90603470	Eh
One Electron Energy	-5914.18035203	Eh
Two Electron Energy	2461.27431734	Eh
Potential Energy	-3084.72872352	Eh
Kinetic Energy	1539.84320321	Eh
Virial Ratio	2.00327457
Dispersion correction	-0.019990979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.11996	-1.94871	-0.82875
y	7.53390	-5.36317	2.17073
z	-14.24271	13.74040	-0.50231
μ [Debye]			6.04242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88552031	Eh
Final Single Point Energy	-1544.90551129
CPCM Dielectric	-0.02646214	Eh
Nuclear Repulsion	1908.02051438	Eh
Dispersion correction	-0.019990979	Eh

Report data

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