pyrazophos_CONF44_octanol

Title:	pyrazophos_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397673
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_CONF44_octanol
S	2.954157	1.867423	1.501447
P	3.231605	0.164930	0.668774
O	2.198879	-1.028505	1.109722
O	4.527239	-0.662623	1.064254
O	3.233373	0.111723	-0.917844
O	-5.429157	0.353701	-0.939571
O	-3.852095	1.397986	-2.114911
N	-0.940095	-0.423157	0.036983
N	-2.487198	-1.960042	0.957711
N	0.360299	-0.116105	0.032860
C	-1.233918	-1.511029	0.842963
C	-3.193698	-0.207551	-0.508978
C	-1.897752	0.218563	-0.632371
C	-3.456097	-1.352112	0.321586
C	0.886236	-1.007790	0.845261
C	-0.032315	-1.912058	1.389038
C	-4.813944	-1.948797	0.506576
C	-4.180143	0.590156	-1.276898
C	5.769813	-0.034276	1.435091
C	2.696377	1.137810	-1.776351
C	-6.471539	1.064564	-1.631897
C	6.513839	0.517934	0.245308
C	3.800119	2.014022	-2.311502
C	-7.789037	0.596836	-1.068626
H	-1.591906	1.060068	-1.238725
H	0.152168	-2.723085	2.072541
H	-4.718389	-2.865585	1.083653
H	-5.478801	-1.274370	1.045974
H	-5.290116	-2.185699	-0.444185
H	6.342041	-0.822737	1.921238
H	5.575986	0.744065	2.175930
H	1.952259	1.728610	-1.242651
H	2.185565	0.607786	-2.579781
H	-6.341038	2.138441	-1.484799
H	-6.405608	0.856703	-2.701711
H	6.671669	-0.243758	-0.518621
H	7.492372	0.870681	0.573306
H	5.995709	1.364293	-0.206980
H	4.563760	1.431626	-2.827922
H	4.274287	2.589752	-1.516295
H	3.378249	2.720618	-3.027497
H	-7.868464	0.804856	-0.001168
H	-8.598458	1.126707	-1.571344
H	-7.940833	-0.471176	-1.228827

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	1.915412
P2	O5	1.587511
P2	O4	1.587424
P2	O3	1.638672
O3	C15	1.339179
O4	C19	1.440948
O5	C20	1.441615
O6	C18	1.315194
O6	C21	1.439167
O7	C18	1.209327
N8	C13	1.333021
N8	C11	1.385425
N8	N10	1.336160
N9	C11	1.336222
N9	C14	1.308816
N10	C15	1.315943
C11	C16	1.379446
C12	C13	1.369772
C12	C14	1.438301
C12	C18	1.482940
C13	H25	1.081359
C14	C17	1.494658
C15	C16	1.398975
C16	H26	1.076557
C17	H28	1.089879
C17	H27	1.087497
C17	H29	1.089408
C19	H30	1.088786
C19	C22	1.508010
C19	H31	1.091891
C20	H33	1.089658
C20	H32	1.089767
C20	C23	1.507442
C21	H35	1.091813
C21	H34	1.091733
C21	C24	1.507264
C22	H36	1.090263
C22	H38	1.090572
C22	H37	1.090660
C23	H40	1.090254
C23	H39	1.090423
C23	H41	1.090826
C24	H42	1.090435
C24	H43	1.090253
C24	H44	1.090576

Solvation input


CPCM Dielectric	-0.02885624Eh
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	-1825.71246355	Eh
Nuclear Repulsion	2460.14005801	Eh
Electronic Energy	-4285.85252156	Eh
One Electron Energy	-7397.11820411	Eh
Two Electron Energy	3111.26568254	Eh
Potential Energy	-3645.43741121	Eh
Kinetic Energy	1819.72494766	Eh
Virial Ratio	2.00329034
Dispersion correction	-0.020510867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.08945	6.81882	-1.27062
y	5.90907	-5.99282	-0.08375
z	-11.61556	10.56597	-1.04959
μ [Debye]			4.19446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71246355	Eh
Final Single Point Energy	-1825.73297442
CPCM Dielectric	-0.02885624	Eh
Nuclear Repulsion	2460.14005801	Eh
Dispersion correction	-0.020510867	Eh

Report data

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