Dicrotophos_CONF29_water

Title:	Dicrotophos_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385082
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_water
P	-2.175809	0.486482	0.252208
O	-0.891340	-0.426674	-0.106050
O	-3.182764	0.022157	-0.877301
O	-2.824589	-0.099574	1.567384
O	-1.876029	1.925867	0.374575
O	3.207693	-1.008646	0.920299
N	3.659035	0.214609	-0.924995
C	0.375116	-0.288751	0.432476
C	1.378751	-0.349208	-0.444040
C	2.812958	-0.396797	-0.076060
C	0.435112	-0.133584	1.909531
C	5.092344	0.075804	-0.775610
C	3.235053	1.060259	-2.023300
C	-2.944795	0.345662	-2.256794
C	-3.192698	-1.479072	1.716445
H	1.126107	-0.420394	-1.495713
H	-0.088920	0.767860	2.232430
H	-0.037037	-0.985498	2.402579
H	1.457066	-0.059723	2.262191
H	5.340900	-0.750783	-0.118062
H	5.541994	-0.118057	-1.749880
H	5.539243	0.986615	-0.372324
H	3.932424	1.891790	-2.118079
H	3.222880	0.519832	-2.972104
H	2.251079	1.485162	-1.847113
H	-2.715044	1.403499	-2.381884
H	-3.859865	0.115245	-2.794664
H	-2.130004	-0.255541	-2.658284
H	-3.368236	-1.641521	2.775985
H	-2.399056	-2.147046	1.383172
H	-4.106225	-1.693248	1.163893

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	1.579261
P1	O3	1.582829
P1	O5	1.475355
P1	O2	1.616188
O2	C8	1.383092
O3	C14	1.436762
O4	C15	1.435527
O6	C10	1.234061
N7	C12	1.447742
N7	C13	1.449537
N7	C10	1.345494
C8	C11	1.486394
C8	C9	1.333874
C9	H16	1.083934
C9	C10	1.481426
C11	H19	1.083612
C11	H18	1.091686
C11	H17	1.091547
C12	H22	1.091758
C12	H20	1.085079
C12	H21	1.090399
C13	H25	1.086181
C13	H23	1.089382
C13	H24	1.091988
C14	H26	1.089703
C14	H27	1.086163
C14	H28	1.089277
C15	H30	1.089554
C15	H29	1.086199
C15	H31	1.088906

Solvation input


CPCM Dielectric	-0.04635335Eh
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	-1086.93066028	Eh
Nuclear Repulsion	1236.75849167	Eh
Electronic Energy	-2323.68915194	Eh
One Electron Energy	-3948.66321556	Eh
Two Electron Energy	1624.97406362	Eh
Potential Energy	-2169.80282090	Eh
Kinetic Energy	1082.87216062	Eh
Virial Ratio	2.00374790
Dispersion correction	-0.012648523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.53026	-11.82463	-0.29437
y	-1.85844	1.05449	-0.80394
z	-6.12290	3.86579	-2.25711
μ [Debye]			6.13597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.93066028	Eh
Final Single Point Energy	-1086.9433088
CPCM Dielectric	-0.04635335	Eh
Nuclear Repulsion	1236.75849167	Eh
Dispersion correction	-0.012648523	Eh

Report data

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