Dicrotophos_CONF81_octanol

Title:	Dicrotophos_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385095
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_CONF81_octanol
P	-2.134231	0.314338	0.142591
O	-0.712922	-0.341068	0.507464
O	-2.513781	-0.478571	-1.177879
O	-3.065069	-0.371390	1.228465
O	-2.171916	1.787933	0.084557
O	3.577693	0.777633	1.305810
N	3.593543	-0.528209	-0.531628
C	0.530116	-0.016085	0.005181
C	1.558874	-0.283570	0.806718
C	2.986009	0.027727	0.533740
C	0.584938	0.547491	-1.370760
C	4.967112	-0.173917	-0.823212
C	3.069289	-1.630589	-1.308399
C	-3.655165	-0.092883	-1.955622
C	-3.195432	0.189735	2.540662
H	1.359879	-0.646650	1.809429
H	0.010204	1.472236	-1.445221
H	1.605977	0.783502	-1.657261
H	0.180065	-0.155714	-2.100840
H	5.144744	-0.290600	-1.890966
H	5.172868	0.859167	-0.558237
H	5.671728	-0.816046	-0.289305
H	3.783089	-2.457157	-1.299017
H	2.134873	-2.000183	-0.898132
H	2.904316	-1.342234	-2.348096
H	-4.577256	-0.204954	-1.385071
H	-3.686695	-0.760183	-2.812699
H	-3.566084	0.934593	-2.306705
H	-3.907353	-0.433248	3.075663
H	-3.575088	1.210111	2.499907
H	-2.243700	0.175716	3.072643

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	O5	1.475219
P1	O3	1.586318
P1	O4	1.586129
P1	O2	1.607112
O2	C8	1.379509
O3	C14	1.434014
O4	C15	1.433079
O6	C10	1.228227
N7	C13	1.446878
N7	C10	1.346541
N7	C12	1.448184
C8	C9	1.331297
C8	C11	1.487897
C9	C10	1.485980
C9	H16	1.084830
C11	H18	1.086418
C11	H17	1.091337
C11	H19	1.091529
C12	H20	1.088700
C12	H21	1.086191
C12	H22	1.092644
C13	H24	1.085381
C13	H23	1.092160
C13	H25	1.091483
C14	H28	1.089450
C14	H27	1.086676
C14	H26	1.090110
C15	H31	1.090410
C15	H30	1.089480
C15	H29	1.086814

Solvation input


CPCM Dielectric	-0.03695942Eh
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	-1086.93108157	Eh
Nuclear Repulsion	1236.32595651	Eh
Electronic Energy	-2323.25703807	Eh
One Electron Energy	-3947.57434917	Eh
Two Electron Energy	1624.31731110	Eh
Potential Energy	-2169.82042598	Eh
Kinetic Energy	1082.88934441	Eh
Virial Ratio	2.00373236
Dispersion correction	-0.012936568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.18415	-9.16840	-0.98424
y	-3.91321	1.93651	-1.97670
z	-8.14752	6.26736	-1.88016
μ [Debye]			7.37168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.93108157	Eh
Final Single Point Energy	-1086.94401813
CPCM Dielectric	-0.03695942	Eh
Nuclear Repulsion	1236.32595651	Eh
Dispersion correction	-0.012936568	Eh

Report data

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