Dicrotophos_CONF2_octanol

Title:	Dicrotophos_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385129
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_CONF2_octanol
P	-1.752759	0.466060	0.325306
O	-0.905714	-0.795148	0.861073
O	-2.032804	0.009794	-1.173696
O	-3.103877	0.321365	1.135408
O	-1.147685	1.796328	0.504574
O	3.210600	-1.623528	-0.142854
N	3.254159	0.501878	-0.906573
C	0.459328	-0.957172	0.773637
C	1.156827	-0.426863	-0.232515
C	2.621197	-0.576342	-0.400681
C	0.952041	-1.757414	1.924678
C	4.644333	0.422014	-1.295186
C	2.648164	1.810651	-1.038291
C	-2.654439	0.915113	-2.095652
C	-3.866568	-0.890904	1.185738
H	0.646143	0.132182	-1.006863
H	2.034505	-1.795523	1.966492
H	0.579016	-1.336341	2.859233
H	0.580234	-2.782503	1.859744
H	5.297382	0.872704	-0.544094
H	4.950485	-0.608967	-1.443395
H	4.789697	0.957319	-2.234078
H	2.335806	2.014516	-2.065475
H	1.788393	1.927315	-0.383520
H	3.374860	2.570988	-0.750815
H	-3.674861	1.147228	-1.791941
H	-2.676485	0.412636	-3.058090
H	-2.084109	1.838514	-2.188522
H	-4.007772	-1.323670	0.195035
H	-4.838765	-0.631929	1.597364
H	-3.387706	-1.620841	1.837687

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	O3	1.591732
P1	O5	1.472367
P1	O4	1.581999
P1	O2	1.610955
O2	C8	1.377402
O3	C14	1.433888
O4	C15	1.433118
O6	C10	1.229011
N7	C12	1.445677
N7	C13	1.448263
N7	C10	1.348750
C8	C9	1.334194
C8	C11	1.485950
C9	C10	1.481554
C9	H16	1.083026
C11	H19	1.092366
C11	H17	1.083941
C11	H18	1.090799
C12	H22	1.090505
C12	H20	1.092581
C12	H21	1.085641
C13	H23	1.092811
C13	H25	1.090340
C13	H24	1.086987
C14	H26	1.089669
C14	H28	1.089298
C14	H27	1.085936
C15	H31	1.089566
C15	H30	1.087047
C15	H29	1.090283

Solvation input


CPCM Dielectric	-0.03530223Eh
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	-1086.93353560	Eh
Nuclear Repulsion	1253.31813666	Eh
Electronic Energy	-2340.25167226	Eh
One Electron Energy	-3981.82427047	Eh
Two Electron Energy	1641.57259821	Eh
Potential Energy	-2169.82333708	Eh
Kinetic Energy	1082.88980149	Eh
Virial Ratio	2.00373421
Dispersion correction	-0.012877132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.58156	-8.19301	-1.61144
y	1.18331	-0.81561	0.36770
z	-4.93038	3.81627	-1.11411
μ [Debye]			5.06654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.9335356	Eh
Final Single Point Energy	-1086.94641273
CPCM Dielectric	-0.03530223	Eh
Nuclear Repulsion	1253.31813666	Eh
Dispersion correction	-0.012877132	Eh

Report data

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