Dicrotophos_CONF29_gas

Title:	Dicrotophos_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385149
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_CONF29_gas
P	-2.198696	0.435803	0.354605
O	-0.878979	-0.438275	-0.015310
O	-3.149420	0.004546	-0.849263
O	-2.881067	-0.299213	1.582801
O	-1.951191	1.862032	0.567037
O	3.244342	-0.689032	1.058984
N	3.667371	0.157622	-0.987454
C	0.381541	-0.230128	0.498615
C	1.386259	-0.331596	-0.375074
C	2.825299	-0.295808	-0.014906
C	0.457171	0.043619	1.959464
C	5.094570	0.066170	-0.792795
C	3.251793	0.869672	-2.170291
C	-2.930998	0.529219	-2.153643
C	-3.233831	-1.676141	1.571456
H	1.122782	-0.513824	-1.409863
H	-0.038259	0.985681	2.199116
H	-0.045084	-0.746461	2.520299
H	1.485892	0.089686	2.295162
H	5.323035	-0.645040	-0.005901
H	5.572052	-0.266918	-1.716535
H	5.526469	1.032679	-0.517860
H	3.872479	1.758859	-2.299798
H	3.350505	0.262000	-3.074891
H	2.224125	1.212223	-2.090801
H	-2.815178	1.613167	-2.134107
H	-3.804488	0.276951	-2.749689
H	-2.048256	0.081447	-2.612861
H	-3.578633	-1.919051	2.573205
H	-2.379763	-2.310790	1.329820
H	-4.036948	-1.872735	0.861551

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	1.593473
P1	O5	1.463050
P1	O2	1.625578
P1	O4	1.585668
O2	C8	1.377082
O3	C14	1.422813
O4	C15	1.421444
O6	C10	1.217974
N7	C12	1.443313
N7	C13	1.441813
N7	C10	1.364014
C8	C11	1.488199
C8	C9	1.335323
C9	C10	1.483859
C9	H16	1.083243
C11	H19	1.083089
C11	H17	1.091038
C11	H18	1.091340
C12	H22	1.093739
C12	H21	1.091894
C12	H20	1.084997
C13	H25	1.086168
C13	H24	1.094217
C13	H23	1.092097
C14	H26	1.090293
C14	H28	1.091153
C14	H27	1.087150
C15	H29	1.086920
C15	H30	1.091146
C15	H31	1.089776

Total SCF energy

	Value	Units
Total Energy	-1086.91144905	Eh
Nuclear Repulsion	1235.76765499	Eh
Electronic Energy	-2322.67910404	Eh
One Electron Energy	-3946.04785941	Eh
Two Electron Energy	1623.36875537	Eh
Potential Energy	-2169.84924467	Eh
Kinetic Energy	1082.93779562	Eh
Virial Ratio	2.00366933
Dispersion correction	-0.012406003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.62450	-11.93579	-0.31130
y	-1.85122	1.15907	-0.69215
z	-7.29850	5.72518	-1.57332
μ [Debye]			4.44001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.91144905	Eh
Final Single Point Energy	-1086.92385505
Nuclear Repulsion	1235.76765499	Eh
Dispersion correction	-0.012406003	Eh

Report data

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