Diazinon_CONF30_octanol

Title:	Diazinon_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385211
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_CONF30_octanol
S	-1.302125	-2.477865	0.496863
P	-1.531861	-0.606605	0.811941
O	-0.251297	0.169044	1.499546
O	-1.931913	0.339094	-0.399471
O	-2.610735	-0.303385	1.931191
N	1.027629	0.045774	-0.391913
N	3.258571	0.782109	-0.378981
C	2.296844	-0.126011	-2.432801
C	2.203422	0.267579	-0.981297
C	2.223872	-1.649790	-2.559702
C	3.531370	0.424560	-3.129106
C	0.924241	0.369657	0.873450
C	3.148402	1.111110	0.913065
C	1.965870	0.921073	1.604374
C	4.358181	1.667021	1.585980
C	-1.922756	-0.060683	-1.784778
C	-3.108038	1.022170	2.237107
C	-3.310972	-0.428953	-2.240445
C	-4.493044	1.210398	1.672801
H	1.407906	0.286578	-2.921630
H	2.211391	-1.940602	-3.611054
H	1.324661	-2.053322	-2.093742
H	3.088599	-2.126306	-2.093555
H	4.450841	0.014501	-2.710680
H	3.590603	1.511269	-3.060751
H	3.504247	0.163336	-4.188074
H	1.856701	1.187516	2.646416
H	4.092249	2.339126	2.400094
H	4.954147	0.856396	2.010900
H	4.988473	2.198844	0.875821
H	-1.540045	0.798035	-2.334729
H	-1.230307	-0.889340	-1.930562
H	-3.117889	1.084952	3.324326
H	-2.427321	1.793229	1.872694
H	-3.689625	-1.300653	-1.705970
H	-4.012923	0.394840	-2.109362
H	-3.283754	-0.675677	-3.302859
H	-4.875922	2.182593	1.985257
H	-4.496132	1.186383	0.583512
H	-5.180073	0.448526	2.040514

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	1.911457
P2	O4	1.588051
P2	O5	1.583866
P2	O3	1.647506
O3	C12	1.346897
O4	C16	1.441867
O5	C17	1.448444
N6	C9	1.333814
N6	C12	1.310242
N7	C13	1.337820
N7	C9	1.319418
C8	C11	1.520534
C8	C10	1.530794
C8	C9	1.506819
C8	H20	1.095169
C10	H22	1.090201
C10	H23	1.091839
C10	H21	1.090903
C11	H25	1.090467
C11	H26	1.091049
C11	H24	1.090255
C12	C14	1.386831
C13	C15	1.491783
C13	C14	1.382897
C14	H27	1.081093
C15	H28	1.088681
C15	H29	1.092175
C15	H30	1.088315
C16	H32	1.089684
C16	C18	1.506784
C16	H31	1.089179
C17	H34	1.091194
C17	H33	1.089075
C17	C19	1.507353
C18	H37	1.091026
C18	H35	1.090368
C18	H36	1.090208
C19	H39	1.089558
C19	H38	1.090590
C19	H40	1.089803

Solvation input


CPCM Dielectric	-0.02086933Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1544.89605743	Eh
Nuclear Repulsion	1890.51838362	Eh
Electronic Energy	-3435.41444104	Eh
One Electron Energy	-5878.86255893	Eh
Two Electron Energy	2443.44811789	Eh
Potential Energy	-3084.73464667	Eh
Kinetic Energy	1539.83858924	Eh
Virial Ratio	2.00328441
Dispersion correction	-0.019398204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.51445	-3.76161	-0.24716
y	8.79912	-6.53650	2.26262
z	-14.96625	14.89176	-0.07449
μ [Debye]			5.78842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89605743	Eh
Final Single Point Energy	-1544.91545563
CPCM Dielectric	-0.02086933	Eh
Nuclear Repulsion	1890.51838362	Eh
Dispersion correction	-0.019398204	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License