Dicrotophos_CONF32_water

Title:	Dicrotophos_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385081
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_CONF32_water
P	-2.068386	0.485781	0.301889
O	-0.923113	-0.620311	0.031062
O	-3.087051	0.156337	-0.864264
O	-2.854231	0.037818	1.598199
O	-1.548938	1.862155	0.413456
O	3.266232	-1.172318	0.719235
N	3.535918	0.349842	-0.931083
C	0.375755	-0.507436	0.502323
C	1.325449	-0.426837	-0.428224
C	2.781243	-0.443530	-0.150543
C	0.498864	-0.523958	1.982835
C	4.981361	0.296341	-0.871001
C	2.995800	1.316066	-1.868065
C	-2.730922	0.369080	-2.239652
C	-3.441978	-1.265729	1.735358
H	1.012726	-0.384479	-1.465332
H	0.019972	-1.414962	2.393222
H	1.533810	-0.508782	2.305104
H	0.003304	0.344059	2.423116
H	5.387114	0.251505	-1.882136
H	5.388273	1.183078	-0.381748
H	5.319290	-0.581805	-0.331181
H	2.960687	0.921107	-2.885315
H	1.999635	1.642070	-1.582135
H	3.633675	2.199157	-1.870945
H	-1.983641	-0.354959	-2.562321
H	-2.353965	1.378934	-2.398548
H	-3.637663	0.231164	-2.821558
H	-3.667315	-1.396543	2.789896
H	-2.757706	-2.053191	1.420661
H	-4.364290	-1.332189	1.160289

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	1.580710
P1	O3	1.583074
P1	O5	1.475357
P1	O2	1.615066
O2	C8	1.386321
O3	C14	1.436586
O4	C15	1.436487
O6	C10	1.234042
N7	C12	1.447680
N7	C13	1.450259
N7	C10	1.344699
C8	C11	1.485713
C8	C9	1.332041
C9	C10	1.482134
C9	H16	1.084059
C11	H18	1.084067
C11	H17	1.091624
C11	H19	1.092191
C12	H20	1.090431
C12	H21	1.091443
C12	H22	1.084777
C13	H24	1.086453
C13	H25	1.089377
C13	H23	1.091798
C14	H27	1.089564
C14	H28	1.086193
C14	H26	1.089393
C15	H30	1.089660
C15	H29	1.086250
C15	H31	1.088936

Solvation input


CPCM Dielectric	-0.04663338Eh
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	-1086.93072361	Eh
Nuclear Repulsion	1242.12183780	Eh
Electronic Energy	-2329.05256141	Eh
One Electron Energy	-3959.44985902	Eh
Two Electron Energy	1630.39729761	Eh
Potential Energy	-2169.80630136	Eh
Kinetic Energy	1082.87557775	Eh
Virial Ratio	2.00374479
Dispersion correction	-0.012833807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16864	-10.86469	-0.69605
y	-0.91299	0.41843	-0.49455
z	-5.87595	3.78827	-2.08767
μ [Debye]			5.73311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.93072361	Eh
Final Single Point Energy	-1086.94355742
CPCM Dielectric	-0.04663338	Eh
Nuclear Repulsion	1242.1218378	Eh
Dispersion correction	-0.012833807	Eh

Report data

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