Cyanophos_CONF4_octanol

Title:	Cyanophos_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385446
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

25
Cyanophos_CONF4_octanol
S	1.910723	0.209299	-1.822797
P	1.836903	0.081678	0.086945
O	0.570589	0.794974	0.810764
O	1.743014	-1.371293	0.724204
O	3.030946	0.738750	0.903345
N	-5.782840	-0.831406	-0.583384
C	-0.720942	0.443028	0.503220
C	-1.366043	1.059946	-0.558613
C	-1.364607	-0.499800	1.291645
C	-2.679005	0.726803	-0.836467
C	-2.678197	-0.830264	1.015678
C	-3.334843	-0.221211	-0.052662
C	2.427147	-2.492102	0.151888
C	3.607003	1.991898	0.517375
C	-4.688811	-0.562137	-0.342355
H	-0.852165	1.799286	-1.157228
H	-0.849757	-0.962167	2.122845
H	-3.192879	1.200290	-1.661768
H	-3.191409	-1.560940	1.625699
H	2.137239	-3.360380	0.737599
H	3.507779	-2.364622	0.209915
H	2.132150	-2.643532	-0.885873
H	4.016967	1.940766	-0.490926
H	4.409703	2.191077	1.222188
H	2.874603	2.797260	0.572941

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	1.915425
P2	O3	1.623655
P2	O4	1.589352
P2	O5	1.588707
O3	C7	1.373500
O4	C13	1.432409
O5	C14	1.432199
N6	C15	1.152172
C7	C8	1.387167
C7	C9	1.387387
C8	C10	1.382771
C8	H16	1.081219
C9	H17	1.081549
C9	C11	1.382347
C10	C12	1.393989
C10	H18	1.081378
C11	C12	1.394087
C11	H19	1.081388
C12	C15	1.425967
C13	H21	1.089671
C13	H22	1.089450
C13	H20	1.086743
C14	H25	1.090002
C14	H23	1.089659
C14	H24	1.086628

Solvation input


CPCM Dielectric	-0.02250862Eh
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	-1369.11672462	Eh
Nuclear Repulsion	1231.04789970	Eh
Electronic Energy	-2600.16462432	Eh
One Electron Energy	-4325.79312183	Eh
Two Electron Energy	1725.62849750	Eh
Potential Energy	-2734.10675689	Eh
Kinetic Energy	1364.99003227	Eh
Virial Ratio	2.00302324
Dispersion correction	-0.010223230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.52183	-5.95979	2.56204
y	-0.79615	1.05058	0.25443
z	2.24181	-1.17622	1.06558
μ [Debye]			7.08257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.11672462	Eh
Final Single Point Energy	-1369.12694785
CPCM Dielectric	-0.02250862	Eh
Nuclear Repulsion	1231.0478997	Eh
Dispersion correction	-0.010223230	Eh

Report data

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