Dicrotophos_CONF79_gas

Title:	Dicrotophos_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385135
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_CONF79_gas
P	-2.095740	-0.247872	-0.313377
O	-0.871906	-1.206234	0.117218
O	-3.134709	-0.762098	0.770857
O	-1.696067	1.205521	0.223138
O	-2.488173	-0.290450	-1.728634
O	2.713501	0.709423	-1.174659
N	3.511835	0.294425	0.900957
C	0.390015	-0.925014	-0.375100
C	1.201929	-0.201549	0.394808
C	2.534940	0.286692	-0.046132
C	0.668406	-1.526221	-1.707382
C	4.786126	0.911077	0.622075
C	3.412922	-0.370140	2.176051
C	-4.490071	-0.337903	0.681148
C	-1.160273	2.189127	-0.663205
H	0.831072	0.124042	1.359916
H	0.394016	-2.581752	-1.696833
H	0.059639	-1.046343	-2.475601
H	1.710394	-1.427726	-1.991063
H	4.737941	1.465185	-0.309460
H	5.055905	1.597526	1.427983
H	5.578114	0.161943	0.538647
H	2.538253	-1.012580	2.221729
H	4.288145	-1.005001	2.332870
H	3.366154	0.342060	3.004744
H	-4.588263	0.721099	0.925876
H	-5.050807	-0.919704	1.408051
H	-4.901568	-0.515380	-0.312968
H	-0.129476	1.957041	-0.934739
H	-1.179031	3.135422	-0.127759
H	-1.756554	2.277119	-1.570856

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	1.469275
P1	O4	1.599981
P1	O2	1.612960
P1	O3	1.587277
O2	C8	1.383440
O3	C14	1.423023
O4	C15	1.428342
O6	C10	1.218261
N7	C12	1.442863
N7	C10	1.360647
N7	C13	1.441282
C8	C9	1.332428
C8	C11	1.487927
C9	H16	1.083964
C9	C10	1.486515
C11	H17	1.090663
C11	H19	1.084396
C11	H18	1.091348
C12	H22	1.093347
C12	H21	1.092465
C12	H20	1.084949
C13	H24	1.092546
C13	H23	1.086214
C13	H25	1.093686
C14	H27	1.086879
C14	H28	1.090456
C14	H26	1.091338
C15	H29	1.090934
C15	H31	1.089552
C15	H30	1.087441

Total SCF energy

	Value	Units
Total Energy	-1086.91034177	Eh
Nuclear Repulsion	1254.66241657	Eh
Electronic Energy	-2341.57275834	Eh
One Electron Energy	-3984.04622737	Eh
Two Electron Energy	1642.47346903	Eh
Potential Energy	-2169.86116604	Eh
Kinetic Energy	1082.95082427	Eh
Virial Ratio	2.00365623
Dispersion correction	-0.013135928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.33329	-11.98288	0.35041
y	3.61436	-3.35088	0.26348
z	4.35842	-2.79488	1.56355
μ [Debye]			4.12750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.91034177	Eh
Final Single Point Energy	-1086.9234777
Nuclear Repulsion	1254.66241657	Eh
Dispersion correction	-0.013135928	Eh

Report data

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