Dicrotophos_CONF52_gas

Title:	Dicrotophos_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385145
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_CONF52_gas
P	-2.051492	0.311176	-0.444577
O	-0.865898	-0.385853	-1.264756
O	-2.352484	-0.655225	0.799024
O	-1.302397	1.518652	0.282195
O	-3.204012	0.631510	-1.289815
O	3.215951	-1.445465	-0.410773
N	3.303106	0.519386	0.699835
C	0.318599	-0.877318	-0.748091
C	1.317870	-0.021961	-0.544648
C	2.676438	-0.405239	-0.081374
C	0.298365	-2.351098	-0.553360
C	4.684499	0.324101	1.067860
C	2.641838	1.621775	1.353941
C	-3.317027	-1.693060	0.649806
C	-2.084258	2.495460	0.964280
H	1.136720	1.021584	-0.767856
H	1.268441	-2.729851	-0.253126
H	-0.442627	-2.628085	0.198913
H	0.015832	-2.840897	-1.487008
H	5.154998	-0.390692	0.400549
H	5.220026	1.273096	1.001233
H	4.780366	-0.047460	2.092185
H	2.970374	2.586725	0.957600
H	1.561683	1.557093	1.256862
H	2.868547	1.606766	2.422913
H	-3.418849	-2.171610	1.620762
H	-2.992800	-2.441471	-0.076351
H	-4.283281	-1.297963	0.337183
H	-1.409841	3.299419	1.248256
H	-2.536562	2.078127	1.865271
H	-2.867857	2.896986	0.321531

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	O2	1.601305
P1	O4	1.596039
P1	O5	1.464699
P1	O3	1.603456
O2	C8	1.382575
O3	C14	1.424679
O4	C15	1.425026
O6	C10	1.217230
N7	C12	1.442853
N7	C13	1.442356
N7	C10	1.363060
C8	C11	1.486727
C8	C9	1.331002
C9	C10	1.485676
C9	H16	1.082415
C11	H17	1.083809
C11	H18	1.091653
C11	H19	1.091525
C12	H21	1.091705
C12	H22	1.093842
C12	H20	1.085174
C13	H25	1.092851
C13	H24	1.086436
C13	H23	1.093687
C14	H28	1.089716
C14	H26	1.087260
C14	H27	1.092038
C15	H31	1.090127
C15	H29	1.087120
C15	H30	1.091114

Total SCF energy

	Value	Units
Total Energy	-1086.91035096	Eh
Nuclear Repulsion	1256.34606313	Eh
Electronic Energy	-2343.25641409	Eh
One Electron Energy	-3987.06143157	Eh
Two Electron Energy	1643.80501748	Eh
Potential Energy	-2169.85304490	Eh
Kinetic Energy	1082.94269394	Eh
Virial Ratio	2.00366377
Dispersion correction	-0.013128929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.60424	-8.65480	-0.05057
y	1.23726	-0.55073	0.68653
z	10.67742	-8.91176	1.76566
μ [Debye]			4.81698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.91035096	Eh
Final Single Point Energy	-1086.92347988
Nuclear Repulsion	1256.34606313	Eh
Dispersion correction	-0.013128929	Eh

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