pyrazophos_CONF59_octanol

Title:	pyrazophos_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397668
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_CONF59_octanol
S	2.921362	2.034863	1.617689
P	3.267122	0.340775	0.795100
O	2.271734	-0.889133	1.221906
O	4.591965	-0.430357	1.209930
O	3.293825	0.275261	-0.790811
O	-5.339738	0.293744	-0.973520
O	-3.776347	1.368180	-2.140342
N	-0.857152	-0.380485	0.070694
N	-2.361498	-2.024759	0.865695
N	0.426371	-0.013808	0.127092
C	-1.126763	-1.515160	0.817385
C	-3.097452	-0.240091	-0.546374
C	-1.819258	0.247229	-0.606204
C	-3.335145	-1.431386	0.222811
C	0.967715	-0.917993	0.915370
C	0.074577	-1.886303	1.386852
C	-4.670932	-2.094598	0.326635
C	-4.094285	0.548166	-1.310357
C	5.806971	0.266836	1.551314
C	2.749891	1.277391	-1.674066
C	-6.389304	1.003775	-1.655834
C	6.442882	0.952940	0.367499
C	2.185764	0.587806	-2.888457
C	-7.702914	0.509163	-1.107871
H	-1.529914	1.126866	-1.164670
H	0.272879	-2.720793	2.037491
H	-5.111606	-2.282625	-0.651852
H	-4.552852	-3.045313	0.841472
H	-5.378237	-1.487511	0.891804
H	6.461262	-0.506902	1.949342
H	5.600986	0.977495	2.354182
H	3.561263	1.954962	-1.944279
H	1.981958	1.856628	-1.162385
H	-6.272480	2.076103	-1.486999
H	-6.317151	0.818869	-2.729472
H	5.845009	1.790323	0.004988
H	6.612998	0.260116	-0.456777
H	7.410382	1.353741	0.672437
H	1.804392	1.339926	-3.580018
H	1.360836	-0.073674	-2.622880
H	2.944401	0.007436	-3.414551
H	-8.516360	1.037281	-1.605710
H	-7.839926	-0.557600	-1.287837
H	-7.791035	0.697296	-0.037400

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	1.914716
P2	O5	1.587488
P2	O4	1.588061
P2	O3	1.638791
O3	C15	1.339874
O4	C19	1.441825
O5	C20	1.442313
O6	C18	1.315045
O6	C21	1.439196
O7	C18	1.209290
N8	C13	1.333366
N8	C11	1.384819
N8	N10	1.336063
N9	C11	1.336636
N9	C14	1.308961
N10	C15	1.316049
C11	C16	1.380311
C12	C13	1.369248
C12	C14	1.437820
C12	C18	1.482800
C13	H25	1.081372
C14	C17	1.494977
C15	C16	1.399148
C16	H26	1.076582
C17	H29	1.090069
C17	H28	1.087593
C17	H27	1.089488
C19	H30	1.088666
C19	C22	1.508821
C19	H31	1.091816
C20	C23	1.506158
C20	H32	1.091074
C20	H33	1.089520
C21	H35	1.091831
C21	H34	1.091806
C21	C24	1.506810
C22	H36	1.090906
C22	H38	1.090727
C22	H37	1.090126
C23	H39	1.090590
C23	H41	1.090474
C23	H40	1.090226
C24	H44	1.090444
C24	H42	1.090159
C24	H43	1.090478

Solvation input


CPCM Dielectric	-0.02902262Eh
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	-1825.71258378	Eh
Nuclear Repulsion	2472.02044337	Eh
Electronic Energy	-4297.73302715	Eh
One Electron Energy	-7420.82416689	Eh
Two Electron Energy	3123.09113974	Eh
Potential Energy	-3645.43100879	Eh
Kinetic Energy	1819.71842501	Eh
Virial Ratio	2.00329400
Dispersion correction	-0.020620273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.61424	10.28527	-1.32896
y	2.81109	-2.96925	-0.15816
z	-13.52370	12.38480	-1.13890
μ [Debye]			4.46680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71258378	Eh
Final Single Point Energy	-1825.73320406
CPCM Dielectric	-0.02902262	Eh
Nuclear Repulsion	2472.02044337	Eh
Dispersion correction	-0.020620273	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License