Dicrotophos_CONF83_octanol

Title:	Dicrotophos_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385094
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H16NO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Dicrotophos_CONF83_octanol
P	-2.174770	0.595208	-0.227368
O	-0.892819	0.190449	-1.124137
O	-2.904878	-0.769195	0.144638
O	-1.631230	1.090378	1.170692
O	-2.969266	1.594531	-0.958269
O	2.384758	-1.111293	1.269813
N	3.620732	0.377028	0.098636
C	0.226314	-0.448332	-0.616959
C	1.239260	0.320805	-0.222381
C	2.457814	-0.211226	0.434728
C	0.138992	-1.932169	-0.653669
C	4.843540	0.059658	0.802180
C	3.753201	1.341789	-0.971671
C	-3.642712	-1.485168	-0.853869
C	-1.278279	0.264991	2.289723
H	1.143579	1.396407	-0.321561
H	-0.543432	-2.305893	0.113113
H	-0.251159	-2.253927	-1.620502
H	1.103761	-2.405101	-0.500395
H	4.636866	-0.503917	1.706433
H	5.517868	-0.527342	0.174480
H	5.357942	0.980709	1.081498
H	2.962753	1.234281	-1.709971
H	3.748881	2.368939	-0.598346
H	4.699079	1.175498	-1.487848
H	-2.989304	-1.841558	-1.650766
H	-4.429665	-0.863771	-1.281163
H	-4.094865	-2.339875	-0.357989
H	-2.125191	-0.333374	2.621356
H	-0.991743	0.942750	3.089874
H	-0.433668	-0.385102	2.064554

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	O4	1.579620
P1	O2	1.615990
P1	O5	1.471083
P1	O3	1.591553
O2	C8	1.384821
O3	C14	1.433190
O4	C15	1.434597
O6	C10	1.229969
N7	C13	1.447021
N7	C10	1.345875
N7	C12	1.446014
C8	C11	1.486857
C8	C9	1.331662
C9	H16	1.084394
C9	C10	1.483146
C11	H19	1.085328
C11	H17	1.092395
C11	H18	1.091106
C12	H20	1.085359
C12	H21	1.092380
C12	H22	1.091312
C13	H24	1.092899
C13	H25	1.090310
C13	H23	1.086947
C14	H28	1.086675
C14	H26	1.090413
C14	H27	1.089958
C15	H31	1.089353
C15	H30	1.087061
C15	H29	1.088706

Solvation input


CPCM Dielectric	-0.03701878Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1086.93040953	Eh
Nuclear Repulsion	1260.44800777	Eh
Electronic Energy	-2347.37841730	Eh
One Electron Energy	-3995.74878850	Eh
Two Electron Energy	1648.37037120	Eh
Potential Energy	-2169.81125012	Eh
Kinetic Energy	1082.88084059	Eh
Virial Ratio	2.00373963
Dispersion correction	-0.014040633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.75155	-13.14357	1.60798
y	-6.35472	5.30596	-1.04876
z	1.08013	-1.24258	-0.16245
μ [Debye]			4.89710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.93040953	Eh
Final Single Point Energy	-1086.94445016
CPCM Dielectric	-0.03701878	Eh
Nuclear Repulsion	1260.44800777	Eh
Dispersion correction	-0.014040633	Eh

Report data

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