pyrazophos_CONF270_octanol

Title:	pyrazophos_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397689
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_CONF270_octanol
S	2.617655	1.039955	-1.459089
P	3.157724	0.215223	0.183343
O	1.962821	-0.004800	1.272148
O	4.208485	0.972206	1.099326
O	3.763181	-1.250056	0.111574
O	-4.837896	1.403595	-0.437602
O	-5.852426	-0.578853	-0.585444
N	-1.288062	-0.151933	0.435882
N	-1.990837	-2.336701	-0.148942
N	-0.216154	0.540826	0.826760
C	-1.026310	-1.497410	0.241564
C	-3.505389	-0.482916	-0.188393
C	-2.504846	0.357170	0.218700
C	-3.197173	-1.878482	-0.359048
C	0.726292	-0.374119	0.876619
C	0.312990	-1.662965	0.529942
C	-4.207155	-2.887814	-0.795969
C	-4.855338	0.080244	-0.422176
C	4.085390	2.388995	1.363701
C	4.600276	-1.688733	-0.980129
C	-6.079059	2.112796	-0.591233
C	5.085933	3.165562	0.548885
C	5.956256	-1.027370	-0.976473
C	-6.840768	2.214176	0.709031
H	-2.615360	1.418726	0.387285
H	0.893048	-2.569633	0.501871
H	-4.658932	-2.621664	-1.751393
H	-3.717041	-3.852893	-0.901216
H	-5.016023	-2.988201	-0.072990
H	4.264747	2.505921	2.431707
H	3.068450	2.731889	1.163042
H	4.078019	-1.516613	-1.922994
H	4.691008	-2.763888	-0.838763
H	-5.781569	3.100046	-0.939521
H	-6.680485	1.650239	-1.374269
H	5.003484	4.224214	0.797037
H	4.902091	3.055904	-0.519636
H	6.107324	2.850983	0.762640
H	6.470513	-1.166618	-0.025649
H	5.897498	0.040537	-1.189845
H	6.568516	-1.481255	-1.756383
H	-7.186753	1.244918	1.065693
H	-6.235943	2.677505	1.488885
H	-7.718841	2.842423	0.554587

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	1.915578
P2	O4	1.586237
P2	O3	1.631472
P2	O5	1.587064
O3	C15	1.349757
O4	C19	1.446491
O5	C20	1.443946
O6	C21	1.437725
O6	C18	1.323556
O7	C18	1.206337
N8	C13	1.336756
N8	C11	1.384407
N8	N10	1.334799
N9	C14	1.307423
N9	C11	1.336868
N10	C15	1.314464
C11	C16	1.379962
C12	C13	1.368413
C12	C14	1.439349
C12	C18	1.481272
C13	H25	1.080526
C14	C17	1.493223
C15	C16	1.397186
C16	H26	1.076709
C17	H27	1.089850
C17	H28	1.087505
C17	H29	1.089515
C19	H31	1.091791
C19	H30	1.089255
C19	C22	1.506011
C20	H33	1.088198
C20	H32	1.091500
C20	C23	1.508674
C21	H34	1.088332
C21	H35	1.090329
C21	C24	1.510353
C22	H36	1.090468
C22	H37	1.089752
C22	H38	1.089904
C23	H40	1.090599
C23	H39	1.089916
C23	H41	1.090474
C24	H44	1.090669
C24	H43	1.090257
C24	H42	1.089208

Solvation input


CPCM Dielectric	-0.02952295Eh
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	-1825.71285253	Eh
Nuclear Repulsion	2453.39146053	Eh
Electronic Energy	-4279.10431307	Eh
One Electron Energy	-7383.76128106	Eh
Two Electron Energy	3104.65696799	Eh
Potential Energy	-3645.44611497	Eh
Kinetic Energy	1819.73326243	Eh
Virial Ratio	2.00328597
Dispersion correction	-0.019949340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04277	0.17238	0.12961
y	7.77668	-6.77424	1.00244
z	-1.99599	2.18571	0.18973
μ [Debye]			2.61409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71285253	Eh
Final Single Point Energy	-1825.73280187
CPCM Dielectric	-0.02952295	Eh
Nuclear Repulsion	2453.39146053	Eh
Dispersion correction	-0.019949340	Eh

Report data

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