Monocrotophos_CONF32_gas

Title:	Monocrotophos_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382003
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H14NO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Monocrotophos_CONF32_gas
P	-1.821167	-0.175164	0.249732
O	-0.710039	-1.231983	-0.236685
O	-1.521962	1.162910	-0.581607
O	-3.044434	-0.821051	-0.527185
O	-1.938921	0.033642	1.699034
O	3.439765	-0.485122	0.783531
N	3.377777	0.898870	-0.989270
C	0.589030	-1.098397	0.223218
C	1.398940	-0.286888	-0.461844
C	0.873258	-1.932693	1.417292
C	2.817196	-0.003913	-0.142914
C	-1.010978	2.328285	0.059923
C	-4.353978	-0.314525	-0.293562
C	4.760776	1.287867	-0.883636
H	0.977509	0.210408	-1.328858
H	0.265601	-1.588913	2.257065
H	1.920015	-1.894523	1.694088
H	0.586406	-2.966361	1.215721
H	2.862658	1.192995	-1.798683
H	-1.233823	3.171772	-0.589910
H	0.069425	2.256944	0.193011
H	-1.472035	2.492294	1.033240
H	-4.457609	0.705249	-0.668833
H	-4.607207	-0.333901	0.767017
H	-5.041252	-0.958576	-0.835772
H	4.911251	2.218565	-1.426675
H	5.439628	0.534906	-1.290668
H	5.027130	1.450502	0.158318

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	1.468994
P1	O2	1.608749
P1	O4	1.586554
P1	O3	1.603462
O2	C8	1.384535
O3	C12	1.425049
O4	C13	1.423395
O6	C11	1.215506
N7	C14	1.440543
N7	H19	1.003497
N7	C11	1.358524
C8	C9	1.335594
C8	C10	1.484132
C9	H15	1.084721
C9	C11	1.480960
C10	H18	1.091506
C10	H17	1.083408
C10	H16	1.092085
C12	H21	1.090904
C12	H22	1.089412
C12	H20	1.087848
C13	H25	1.086802
C13	H24	1.090563
C13	H23	1.091562
C14	H28	1.087687
C14	H26	1.087995
C14	H27	1.092458

Total SCF energy

	Value	Units
Total Energy	-1047.60656402	Eh
Nuclear Repulsion	1124.83732176	Eh
Electronic Energy	-2172.44388577	Eh
One Electron Energy	-3672.53678625	Eh
Two Electron Energy	1500.09290048	Eh
Potential Energy	-2091.46362870	Eh
Kinetic Energy	1043.85706468	Eh
Virial Ratio	2.00359197
Dispersion correction	-0.010970081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.69351	-7.15061	-0.45709
y	6.67329	-5.46498	1.20831
z	-1.37210	-0.04126	-1.41336
μ [Debye]			4.86708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.60656402	Eh
Final Single Point Energy	-1047.6175341
Nuclear Repulsion	1124.83732176	Eh
Dispersion correction	-0.010970081	Eh

Report data

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