Diazinon_CONF141_octanol

Title:	Diazinon_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385219
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_CONF141_octanol
S	-3.437468	0.746387	-1.091009
P	-1.854577	0.033673	-0.278350
O	-0.562936	0.861340	-0.856619
O	-1.746901	0.087884	1.303196
O	-1.530730	-1.502934	-0.495844
N	1.050585	-0.249516	0.344355
N	3.315583	0.352501	0.140874
C	2.686110	-1.455936	1.642463
C	2.338558	-0.383053	0.646782
C	2.275272	-2.830567	1.118907
C	2.029866	-1.167597	2.991397
C	0.734314	0.685153	-0.517149
C	2.988125	1.302951	-0.739326
C	1.670156	1.516735	-1.110234
C	4.090231	2.129170	-1.315627
C	-2.318087	1.157498	2.082533
C	-1.873127	-2.212505	-1.702651
C	-1.598292	2.471253	1.899238
C	-1.025845	-1.809510	-2.884919
H	3.770927	-1.435542	1.766555
H	1.195685	-2.893006	0.973708
H	2.561833	-3.606936	1.829854
H	2.757123	-3.062553	0.167636
H	2.338547	-0.201412	3.393809
H	2.309465	-1.931067	3.718905
H	0.941660	-1.167091	2.910190
H	1.389547	2.282460	-1.820281
H	3.919044	3.190656	-1.131794
H	5.050403	1.852894	-0.885438
H	4.145864	1.998342	-2.397562
H	-3.378492	1.252503	1.840468
H	-2.238214	0.813509	3.112183
H	-1.715533	-3.260441	-1.453372
H	-2.935314	-2.072867	-1.913799
H	-1.740710	2.886781	0.901052
H	-2.002500	3.192530	2.610720
H	-0.529441	2.375987	2.092691
H	-1.229165	-0.789517	-3.212765
H	0.038678	-1.904695	-2.669092
H	-1.256788	-2.471396	-3.720540

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	1.916747
P2	O4	1.586134
P2	O5	1.585352
P2	O3	1.639440
O3	C12	1.352457
O4	C16	1.441421
O5	C17	1.441218
N6	C9	1.329725
N6	C12	1.309894
N7	C13	1.336165
N7	C9	1.323465
C8	H20	1.092082
C8	C11	1.527553
C8	C9	1.504411
C8	C10	1.527255
C10	H21	1.091096
C10	H23	1.091290
C10	H22	1.091014
C11	H26	1.091232
C11	H25	1.091022
C11	H24	1.091207
C12	C14	1.385308
C13	C14	1.385756
C13	C15	1.493117
C14	H27	1.081315
C15	H30	1.091235
C15	H28	1.090803
C15	H29	1.087806
C16	C18	1.509190
C16	H32	1.088525
C16	H31	1.091824
C17	H33	1.088644
C17	H34	1.091936
C17	C19	1.509321
C18	H36	1.090794
C18	H37	1.090386
C18	H35	1.090560
C19	H38	1.090508
C19	H39	1.090344
C19	H40	1.090729

Solvation input


CPCM Dielectric	-0.02161942Eh
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	-1544.89532756	Eh
Nuclear Repulsion	1920.88506581	Eh
Electronic Energy	-3465.78039337	Eh
One Electron Energy	-5939.66257021	Eh
Two Electron Energy	2473.88217684	Eh
Potential Energy	-3084.73381854	Eh
Kinetic Energy	1539.83849098	Eh
Virial Ratio	2.00328400
Dispersion correction	-0.019978213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.92824	-13.95774	0.97050
y	-5.03840	5.25780	0.21940
z	6.39299	-6.46699	-0.07400
μ [Debye]			2.53604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89532756	Eh
Final Single Point Energy	-1544.91530577
CPCM Dielectric	-0.02161942	Eh
Nuclear Repulsion	1920.88506581	Eh
Dispersion correction	-0.019978213	Eh

Report data

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