Diazinon_CONF140_octanol

Title:	Diazinon_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385220
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_CONF140_octanol
S	-1.158371	-2.644028	0.206598
P	-1.466316	-0.811593	0.650520
O	-0.264448	-0.007922	1.424822
O	-1.825008	0.211434	-0.511621
O	-2.606145	-0.644617	1.742275
N	1.199705	-0.068288	-0.340962
N	3.313673	0.951016	-0.159570
C	2.745740	-0.225019	-2.202570
C	2.398869	0.257998	-0.819519
C	1.751140	0.273785	-3.246516
C	2.838952	-1.750358	-2.221428
C	0.926414	0.317473	0.883275
C	3.022156	1.352785	1.080408
C	1.805606	1.046492	1.666235
C	4.052409	2.138293	1.821891
C	-2.040069	-0.172926	-1.884188
C	-3.085040	0.631053	2.226744
C	-2.032213	1.079058	-2.721172
C	-4.321393	0.380806	3.049714
H	3.730153	0.186128	-2.436030
H	0.758519	-0.148351	-3.087273
H	2.078215	-0.021764	-4.244570
H	1.664479	1.361421	-3.239221
H	3.141305	-2.098301	-3.210308
H	1.877514	-2.209090	-1.985798
H	3.573201	-2.119880	-1.503962
H	1.555755	1.357728	2.671250
H	4.386913	1.594957	2.707317
H	4.917764	2.338557	1.194025
H	3.643784	3.088798	2.167275
H	-1.254116	-0.860379	-2.198601
H	-2.995978	-0.693276	-1.964097
H	-2.306215	1.101684	2.829265
H	-3.311308	1.287669	1.384841
H	-2.839163	1.757146	-2.441918
H	-1.084203	1.610368	-2.635005
H	-2.170622	0.808176	-3.768258
H	-5.115878	-0.069505	2.454196
H	-4.113856	-0.265188	3.903024
H	-4.690135	1.332209	3.434044

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	1.910423
P2	O4	1.589282
P2	O5	1.587142
P2	O3	1.640097
O3	C12	1.348075
O4	C16	1.441501
O5	C17	1.446162
N6	C12	1.312347
N6	C9	1.331718
N7	C13	1.335644
N7	C9	1.323886
C8	C10	1.525732
C8	C9	1.505475
C8	C11	1.528301
C8	H20	1.092069
C10	H23	1.091107
C10	H22	1.091072
C10	H21	1.090346
C11	H24	1.091039
C11	H26	1.091066
C11	H25	1.091018
C12	C14	1.384729
C13	C14	1.384559
C13	C15	1.492729
C14	H27	1.081364
C15	H28	1.091369
C15	H30	1.090745
C15	H29	1.087732
C16	H31	1.090490
C16	H32	1.091289
C16	C18	1.506011
C17	H34	1.091395
C17	H33	1.091372
C17	C19	1.506145
C18	H36	1.090155
C18	H35	1.090392
C18	H37	1.090378
C19	H40	1.090343
C19	H38	1.090242
C19	H39	1.090192

Solvation input


CPCM Dielectric	-0.02220516Eh
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	-1544.89697103	Eh
Nuclear Repulsion	1891.04984259	Eh
Electronic Energy	-3435.94681361	Eh
One Electron Energy	-5879.92245924	Eh
Two Electron Energy	2443.97564563	Eh
Potential Energy	-3084.72486431	Eh
Kinetic Energy	1539.82789328	Eh
Virial Ratio	2.00329198
Dispersion correction	-0.019307105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.41841	-2.89248	-0.47407
y	11.49093	-9.10688	2.38404
z	-11.37489	11.60740	0.23251
μ [Debye]			6.20660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89697103	Eh
Final Single Point Energy	-1544.91627813
CPCM Dielectric	-0.02220516	Eh
Nuclear Repulsion	1891.04984259	Eh
Dispersion correction	-0.019307105	Eh

Report data

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