Dicrotophos_CONF87_water

Title:	Dicrotophos_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385052
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_CONF87_water
P	-2.116418	0.579834	0.159570
O	-0.714408	0.583840	0.943405
O	-1.905693	-0.662021	-0.812934
O	-3.135453	0.156335	1.292916
O	-2.530074	1.848940	-0.470004
O	3.686199	-0.020416	1.400062
N	3.241062	-0.762885	-0.683528
C	0.531528	0.546154	0.331335
C	1.423876	-0.272718	0.876397
C	2.869430	-0.333599	0.531315
C	0.730132	1.476183	-0.813036
C	4.649003	-0.798737	-1.031967
C	2.346131	-1.301284	-1.686896
C	-2.757838	-0.839629	-1.955771
C	-2.992153	-1.043422	2.066480
H	1.139859	-0.861234	1.742269
H	0.382302	2.478336	-0.560439
H	1.779425	1.547452	-1.085513
H	0.182450	1.146652	-1.698998
H	5.090707	-1.772896	-0.811474
H	4.756672	-0.610797	-2.099039
H	5.207278	-0.035607	-0.497594
H	1.347343	-1.455659	-1.291269
H	2.282167	-0.642796	-2.554267
H	2.722209	-2.267908	-2.025229
H	-2.645749	-0.014874	-2.658108
H	-3.802672	-0.930553	-1.659835
H	-2.444169	-1.762659	-2.435064
H	-3.941621	-1.204245	2.569588
H	-2.206515	-0.928611	2.811844
H	-2.775995	-1.905855	1.437121

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	1.591343
P1	O5	1.475840
P1	O2	1.606252
P1	O4	1.581852
O2	C8	1.388671
O3	C14	1.436583
O4	C15	1.434696
O6	C10	1.232849
N7	C12	1.450859
N7	C13	1.448283
N7	C10	1.340985
C8	C9	1.328130
C8	C11	1.487946
C9	C10	1.487419
C9	H16	1.084782
C11	H18	1.086434
C11	H19	1.092463
C11	H17	1.090459
C12	H20	1.092110
C12	H22	1.086091
C12	H21	1.088833
C13	H24	1.090885
C13	H25	1.090993
C13	H23	1.085325
C14	H28	1.086322
C14	H27	1.089735
C14	H26	1.089065
C15	H31	1.089315
C15	H30	1.089025
C15	H29	1.086495

Solvation input


CPCM Dielectric	-0.05098841Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1086.92845482	Eh
Nuclear Repulsion	1254.67600759	Eh
Electronic Energy	-2341.60446241	Eh
One Electron Energy	-3983.83026367	Eh
Two Electron Energy	1642.22580126	Eh
Potential Energy	-2169.79826925	Eh
Kinetic Energy	1082.86981444	Eh
Virial Ratio	2.00374804
Dispersion correction	-0.013888484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.77265	-9.35126	-0.57861
y	-9.00466	6.11589	-2.88876
z	-10.37344	8.10592	-2.26752
μ [Debye]			9.44967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.92845482	Eh
Final Single Point Energy	-1086.9423433
CPCM Dielectric	-0.05098841	Eh
Nuclear Repulsion	1254.67600759	Eh
Dispersion correction	-0.013888484	Eh

Report data

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