Dicrotophos_CONF97_water

Title:	Dicrotophos_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385050
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_CONF97_water
P	-2.197506	0.320055	-0.211487
O	-0.831094	0.874923	-0.839123
O	-2.156477	-1.203430	-0.640746
O	-2.006904	0.223070	1.363633
O	-3.330319	1.151363	-0.663230
O	2.394093	-1.148148	1.596077
N	3.484024	0.085719	0.043074
C	0.402736	0.238327	-0.714106
C	1.091734	0.386096	0.410343
C	2.383840	-0.291098	0.710422
C	0.808373	-0.480894	-1.948801
C	4.750921	-0.582774	0.263721
C	3.534561	1.153472	-0.933274
C	-3.183892	-2.122394	-0.237246
C	-2.207686	1.376203	2.193284
H	0.671560	0.946712	1.238404
H	1.748175	-1.010910	-1.821108
H	0.050966	-1.208649	-2.242160
H	0.921725	0.220542	-2.777957
H	4.620153	-1.496656	0.833160
H	5.199585	-0.838039	-0.696735
H	5.444766	0.067033	0.799994
H	4.399519	1.784828	-0.727162
H	3.637841	0.762159	-1.946724
H	2.650592	1.781029	-0.888598
H	-3.126361	-2.323673	0.831466
H	-3.009067	-3.043939	-0.785098
H	-4.173915	-1.741777	-0.486345
H	-1.447229	2.133230	2.002000
H	-2.122954	1.038250	3.222237
H	-3.196674	1.805674	2.038788

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	1.602775
P1	O5	1.475944
P1	O4	1.589572
P1	O3	1.583336
O2	C8	1.393994
O3	C14	1.436276
O4	C15	1.434695
O6	C10	1.232487
N7	C13	1.447724
N7	C12	1.449343
N7	C10	1.340802
C8	C9	1.327004
C8	C11	1.485359
C9	H16	1.084676
C9	C10	1.489355
C11	H17	1.086485
C11	H19	1.091953
C11	H18	1.090574
C12	H22	1.091448
C12	H20	1.084685
C12	H21	1.090383
C13	H25	1.085000
C13	H24	1.091272
C13	H23	1.090525
C14	H28	1.089525
C14	H26	1.089022
C14	H27	1.086255
C15	H29	1.089942
C15	H30	1.086341
C15	H31	1.089225

Solvation input


CPCM Dielectric	-0.04941822Eh
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	-1086.92838807	Eh
Nuclear Repulsion	1257.13527200	Eh
Electronic Energy	-2344.06366007	Eh
One Electron Energy	-3989.37326803	Eh
Two Electron Energy	1645.30960796	Eh
Potential Energy	-2169.81254837	Eh
Kinetic Energy	1082.88416030	Eh
Virial Ratio	2.00373468
Dispersion correction	-0.013561796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.04752	-12.41569	1.63182
y	-1.60895	1.81831	0.20936
z	-1.27505	0.70272	-0.57233
μ [Debye]			4.42758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.92838807	Eh
Final Single Point Energy	-1086.94194987
CPCM Dielectric	-0.04941822	Eh
Nuclear Repulsion	1257.135272	Eh
Dispersion correction	-0.013561796	Eh

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