Azamethiphos_CONF56_octanol

Title:	Azamethiphos_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387590
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF56_octanol
Cl	-5.121695	0.948190	-1.042268
S	1.183951	0.070187	2.172912
P	2.405327	0.983557	0.765214
O	-0.483724	-1.114016	-1.966760
O	3.473985	-0.085116	0.255573
O	1.445668	1.102433	-0.499028
O	1.520095	-1.987389	-1.428828
O	2.955701	2.228208	1.337452
N	-0.030547	-1.367927	0.184123
N	-2.087064	-0.459203	1.065547
C	-1.283933	-0.799905	0.097966
C	0.739216	-1.520132	1.376628
C	-1.545213	-0.655376	-1.256052
C	0.467364	-1.537073	-1.084438
C	-2.726808	-0.121119	-1.683498
C	-3.593350	0.250970	-0.651153
C	-3.251184	0.071601	0.680689
C	4.621061	-0.380490	1.061657
C	1.936903	1.570292	-1.767278
H	0.160437	-2.051366	2.130907
H	1.629606	-2.104656	1.160331
H	-2.973584	0.008234	-2.728541
H	-3.935657	0.364934	1.466371
H	4.329892	-0.818264	2.018123
H	5.219123	0.512756	1.241005
H	5.215193	-1.103597	0.508499
H	2.498463	0.788611	-2.276827
H	2.562990	2.455275	-1.650508
H	1.065149	1.832748	-2.361081

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.724797
S2	P3	2.075480
S2	C12	1.833295
P3	O6	1.591661
P3	O8	1.476321
P3	O5	1.594938
O4	C14	1.364565
O4	C13	1.357282
O5	C18	1.432760
O6	C19	1.438284
O7	C14	1.195672
N9	C11	1.378785
N9	C12	1.427505
N9	C14	1.373234
N10	C17	1.336055
N10	C11	1.302809
C11	C13	1.386550
C12	H20	1.089097
C12	H21	1.086852
C13	C15	1.365396
C15	C16	1.398242
C15	H22	1.081548
C16	C17	1.386742
C17	H23	1.082517
C18	H25	1.089831
C18	H24	1.091445
C18	H26	1.087134
C19	H29	1.086941
C19	H27	1.089043
C19	H28	1.090328

Solvation input


CPCM Dielectric	-0.03501358Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2034.60873842	Eh
Nuclear Repulsion	2011.38070639	Eh
Electronic Energy	-4045.98944481	Eh
One Electron Energy	-6800.50223739	Eh
Two Electron Energy	2754.51279257	Eh
Potential Energy	-4063.78104442	Eh
Kinetic Energy	2029.17230600	Eh
Virial Ratio	2.00267914
Dispersion correction	-0.016214165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.51862	-20.03662	-0.51799
y	-2.39027	1.05137	-1.33891
z	0.21136	-0.86217	-0.65081
μ [Debye]			4.00648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60873842	Eh
Final Single Point Energy	-2034.62495259
CPCM Dielectric	-0.03501358	Eh
Nuclear Repulsion	2011.38070639	Eh
Dispersion correction	-0.016214165	Eh

Report data

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