Dicrotophos_CONF13_water

Title:	Dicrotophos_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385087
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_CONF13_water
P	-2.122778	0.340920	-0.226657
O	-0.689075	0.084567	0.451318
O	-2.722861	-1.130756	-0.251362
O	-2.869813	1.144308	0.913443
O	-2.135021	1.071513	-1.509073
O	3.153004	-1.659477	-0.203206
N	3.938430	0.435713	0.107788
C	0.463075	-0.404501	-0.134544
C	1.598216	0.024584	0.420771
C	2.946481	-0.472036	0.063016
C	0.291362	-1.340806	-1.276276
C	5.321770	0.032905	-0.035909
C	3.726026	1.859650	0.276866
C	-3.916611	-1.408816	-0.999750
C	-2.984733	0.669618	2.263250
H	1.527646	0.751254	1.221978
H	-0.318007	-0.894748	-2.063573
H	1.246521	-1.604501	-1.715603
H	-0.201324	-2.259444	-0.954765
H	5.438888	-1.034510	0.118226
H	5.708582	0.285622	-1.024743
H	5.928718	0.551223	0.706293
H	3.859317	2.171062	1.314944
H	4.450063	2.399405	-0.332412
H	2.737142	2.160802	-0.056599
H	-4.763661	-0.843866	-0.611660
H	-4.113868	-2.470322	-0.884144
H	-3.778538	-1.182042	-2.055866
H	-2.026330	0.731794	2.777091
H	-3.353423	-0.355140	2.298575
H	-3.698615	1.319281	2.761664

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	O4	1.582189
P1	O2	1.606509
P1	O5	1.475977
P1	O3	1.589509
O2	C8	1.381981
O3	C14	1.436120
O4	C15	1.435450
O6	C10	1.234318
N7	C13	1.449586
N7	C12	1.447941
N7	C10	1.345353
C8	C11	1.486507
C8	C9	1.334554
C9	C10	1.480689
C9	H16	1.083957
C11	H18	1.083915
C11	H19	1.090873
C11	H17	1.090933
C12	H21	1.091459
C12	H20	1.084827
C12	H22	1.089910
C13	H23	1.091948
C13	H25	1.086178
C13	H24	1.089396
C14	H28	1.088977
C14	H27	1.085850
C14	H26	1.089622
C15	H30	1.089637
C15	H29	1.089236
C15	H31	1.086327

Solvation input


CPCM Dielectric	-0.04572698Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1086.92958617	Eh
Nuclear Repulsion	1228.84424242	Eh
Electronic Energy	-2315.77382859	Eh
One Electron Energy	-3932.98487673	Eh
Two Electron Energy	1617.21104814	Eh
Potential Energy	-2169.79707913	Eh
Kinetic Energy	1082.86749295	Eh
Virial Ratio	2.00375124
Dispersion correction	-0.012332788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.74933	-10.23770	-0.48837
y	-0.33112	0.89115	0.56003
z	1.99871	-0.42016	1.57855
μ [Debye]			4.43466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.92958617	Eh
Final Single Point Energy	-1086.94191896
CPCM Dielectric	-0.04572698	Eh
Nuclear Repulsion	1228.84424242	Eh
Dispersion correction	-0.012332788	Eh

Report data

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