pyrazophos_CONF286_octanol

Title:	pyrazophos_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397680
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF286_octanol
S	3.446983	0.431327	-1.861176
P	3.399295	0.135507	0.029798
O	2.022080	0.572080	0.782376
O	4.442409	0.915763	0.931966
O	3.551069	-1.356633	0.548115
O	-5.830070	0.025940	-0.603173
O	-5.147584	1.365520	1.045449
N	-1.286733	0.332562	0.355495
N	-1.953065	-1.540767	-0.929150
N	-0.203735	0.945755	0.839734
C	-0.985454	-0.795495	-0.386422
C	-3.557219	-0.008572	-0.034873
C	-2.549928	0.722454	0.535337
C	-3.204469	-1.188464	-0.777875
C	0.787115	0.197546	0.404086
C	0.390457	-0.903145	-0.366728
C	-4.207934	-2.111879	-1.388895
C	-4.919793	0.526557	0.205153
C	4.741230	2.318208	0.755899
C	4.382955	-2.326702	-0.124428
C	-7.199311	0.440888	-0.448343
C	6.216002	2.531107	0.967813
C	5.854800	-2.029872	0.020843
C	-7.890533	-0.290600	0.677913
H	-2.706081	1.615145	1.124772
H	0.990080	-1.664601	-0.835249
H	-3.690057	-2.987411	-1.772871
H	-4.952297	-2.440093	-0.664400
H	-4.740318	-1.641129	-2.214655
H	4.148649	2.875731	1.481099
H	4.445680	2.641521	-0.244360
H	4.091290	-2.381295	-1.175016
H	4.128366	-3.275285	0.344831
H	-7.250268	1.522566	-0.318020
H	-7.661214	0.197437	-1.403629
H	6.440606	3.592543	0.863903
H	6.806454	1.989786	0.228817
H	6.530641	2.220514	1.964347
H	6.422437	-2.854942	-0.411084
H	6.145850	-1.936447	1.067134
H	6.148416	-1.121889	-0.507218
H	-7.847297	-1.370869	0.535859
H	-7.468088	-0.049969	1.652880
H	-8.941882	-0.000433	0.692917

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.914567
P2	O5	1.586874
P2	O3	1.629015
P2	O4	1.584548
O3	C15	1.344811
O4	C19	1.444696
O5	C20	1.444085
O6	C21	1.439088
O6	C18	1.316287
O7	C18	1.209068
N8	C13	1.334174
N8	N10	1.335432
N8	C11	1.383374
N9	C14	1.308821
N9	C11	1.336509
N10	C15	1.315823
C11	C16	1.380256
C12	C14	1.438273
C12	C18	1.483436
C12	C13	1.369005
C13	H25	1.081071
C14	C17	1.494317
C15	C16	1.401075
C16	H26	1.076511
C17	H28	1.089355
C17	H27	1.087286
C17	H29	1.089458
C19	H31	1.091970
C19	C22	1.505053
C19	H30	1.089908
C20	C23	1.508489
C20	H32	1.091689
C20	H33	1.088499
C21	H34	1.090692
C21	H35	1.088666
C21	C24	1.510402
C22	H36	1.089904
C22	H38	1.090204
C22	H37	1.089852
C23	H40	1.090029
C23	H41	1.090638
C23	H39	1.090648
C24	H44	1.090760
C24	H43	1.089460
C24	H42	1.090426

Solvation input


CPCM Dielectric	-0.03049227Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.71297427	Eh
Nuclear Repulsion	2424.72381370	Eh
Electronic Energy	-4250.43678798	Eh
One Electron Energy	-7326.16764040	Eh
Two Electron Energy	3075.73085242	Eh
Potential Energy	-3645.43195270	Eh
Kinetic Energy	1819.71897842	Eh
Virial Ratio	2.00329391
Dispersion correction	-0.019804266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.54828	1.85340	-0.69487
y	-4.79873	3.93292	-0.86581
z	0.97494	-1.17037	-0.19543
μ [Debye]			2.86522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71297427	Eh
Final Single Point Energy	-1825.73277854
CPCM Dielectric	-0.03049227	Eh
Nuclear Repulsion	2424.7238137	Eh
Dispersion correction	-0.019804266	Eh

Report data

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