Dicrotophos_CONF17_gas

Title:	Dicrotophos_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385154
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_CONF17_gas
P	-2.166100	0.149486	0.236111
O	-0.724153	-0.366141	-0.260152
O	-3.056402	-0.224691	-1.030907
O	-2.567273	-0.986257	1.275060
O	-2.253703	1.540595	0.699370
O	3.312372	-0.618135	1.115238
N	3.865713	0.136898	-0.937802
C	0.490684	-0.191835	0.358605
C	1.550902	-0.303592	-0.447297
C	2.962709	-0.271337	0.000654
C	0.476955	0.074674	1.822682
C	5.279217	0.016611	-0.674520
C	3.515017	0.732957	-2.203131
C	-3.177085	0.699752	-2.106785
C	-3.707350	-0.801719	2.108767
H	1.350001	-0.488489	-1.495214
H	-0.077877	0.987096	2.045468
H	-0.006680	-0.748301	2.351630
H	1.485565	0.168570	2.206230
H	5.441578	-0.544224	0.239740
H	5.774546	-0.503397	-1.498045
H	5.747275	0.998506	-0.564282
H	3.519323	0.010502	-3.025676
H	2.539171	1.210255	-2.163967
H	4.239105	1.512349	-2.445243
H	-3.961229	0.324356	-2.759642
H	-2.247922	0.764366	-2.675620
H	-3.448632	1.694673	-1.753460
H	-3.646942	0.132781	2.666684
H	-3.725180	-1.635847	2.805456
H	-4.629001	-0.811808	1.524837

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	1.468832
P1	O4	1.590681
P1	O2	1.609770
P1	O3	1.593104
O2	C8	1.374435
O3	C14	1.423613
O4	C15	1.424394
O6	C10	1.218536
N7	C12	1.442837
N7	C13	1.441989
N7	C10	1.364834
C8	C11	1.488199
C8	C9	1.336424
C9	C10	1.481519
C9	H16	1.082903
C11	H19	1.083153
C11	H18	1.091319
C11	H17	1.090865
C12	H22	1.093320
C12	H21	1.092681
C12	H20	1.084790
C13	H23	1.094779
C13	H25	1.091042
C13	H24	1.087025
C14	H28	1.090158
C14	H27	1.091372
C14	H26	1.087210
C15	H29	1.090051
C15	H31	1.091108
C15	H30	1.086951

Total SCF energy

	Value	Units
Total Energy	-1086.91248585	Eh
Nuclear Repulsion	1226.51272417	Eh
Electronic Energy	-2313.42521002	Eh
One Electron Energy	-3927.70074504	Eh
Two Electron Energy	1614.27553503	Eh
Potential Energy	-2169.85809942	Eh
Kinetic Energy	1082.94561357	Eh
Virial Ratio	2.00366304
Dispersion correction	-0.011834048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.73748	-10.30712	-0.56964
y	2.82066	-2.71555	0.10511
z	-4.72947	3.50853	-1.22094
μ [Debye]			3.43494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.91248585	Eh
Final Single Point Energy	-1086.9243199
Nuclear Repulsion	1226.51272417	Eh
Dispersion correction	-0.011834048	Eh

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