pyrazophos_CONF238_octanol

Title:	pyrazophos_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397706
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_CONF238_octanol
S	3.172376	0.184553	-1.813703
P	3.224472	0.212253	0.099870
O	1.817778	0.600073	0.828242
O	4.182143	1.252766	0.813911
O	3.570308	-1.136356	0.861375
O	-5.279516	1.028777	0.348155
O	-5.979583	-0.902817	-0.515410
N	-1.439799	0.027972	0.295696
N	-1.889549	-2.097261	-0.644632
N	-0.433511	0.808517	0.702063
C	-1.015142	-1.198681	-0.180437
C	-3.649971	-0.550370	-0.155048
C	-2.734732	0.353606	0.316929
C	-3.165910	-1.813090	-0.647823
C	0.630497	0.065872	0.485406
C	0.358249	-1.197890	-0.054533
C	-4.061250	-2.875956	-1.195651
C	-5.084718	-0.185673	-0.138957
C	4.342390	2.611846	0.345519
C	4.509667	-2.103740	0.343682
C	-6.627181	1.522725	0.435662
C	5.604318	2.748395	-0.465884
C	5.936379	-1.621404	0.419410
C	-6.569797	2.899822	1.045429
H	-2.973607	1.331405	0.709304
H	1.036880	-1.989914	-0.320119
H	-4.635144	-2.521597	-2.051276
H	-3.450767	-3.717922	-1.513757
H	-4.774338	-3.227699	-0.450599
H	4.382750	3.222924	1.246310
H	3.467776	2.926446	-0.227130
H	4.231048	-2.362329	-0.679716
H	4.362170	-2.985260	0.964908
H	-7.068842	1.554801	-0.562409
H	-7.225689	0.847617	1.050549
H	6.477862	2.418884	0.097234
H	5.750712	3.797420	-0.725922
H	5.548771	2.177215	-1.392328
H	6.205497	-1.320272	1.431862
H	6.128931	-0.788156	-0.257530
H	6.597574	-2.438337	0.127457
H	-6.149166	2.879376	2.051238
H	-5.984486	3.588921	0.435831
H	-7.582035	3.298096	1.117543

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	1.914482
P2	O4	1.584189
P2	O3	1.630864
P2	O5	1.586896
O3	C15	1.346307
O4	C19	1.446433
O5	C20	1.444380
O6	C21	1.438000
O6	C18	1.322918
O7	C18	1.206978
N8	C13	1.335417
N8	C11	1.382647
N8	N10	1.336787
N9	C14	1.307616
N9	C11	1.336978
N10	C15	1.315513
C11	C16	1.379150
C12	C13	1.370254
C12	C18	1.480460
C12	C14	1.439307
C13	H25	1.080329
C14	C17	1.493798
C15	C16	1.400981
C16	H26	1.076280
C17	H28	1.087560
C17	H27	1.089504
C17	H29	1.089642
C19	H30	1.089252
C19	C22	1.506480
C19	H31	1.091719
C20	C23	1.507942
C20	H32	1.091714
C20	H33	1.088464
C21	H34	1.091897
C21	C24	1.507151
C21	H35	1.091819
C22	H37	1.090644
C22	H36	1.090302
C22	H38	1.089785
C23	H39	1.090029
C23	H40	1.090700
C23	H41	1.090777
C24	H42	1.090413
C24	H44	1.090160
C24	H43	1.090438

Solvation input


CPCM Dielectric	-0.03002653Eh
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	-1825.71421586	Eh
Nuclear Repulsion	2435.02089781	Eh
Electronic Energy	-4260.73511367	Eh
One Electron Energy	-7346.72770374	Eh
Two Electron Energy	3085.99259006	Eh
Potential Energy	-3645.42638111	Eh
Kinetic Energy	1819.71216526	Eh
Virial Ratio	2.00329835
Dispersion correction	-0.019662865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.64543	-1.49533	0.15010
y	6.14100	-5.22088	0.92012
z	1.22727	-0.43763	0.78964
μ [Debye]			3.10545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71421586	Eh
Final Single Point Energy	-1825.73387872
CPCM Dielectric	-0.03002653	Eh
Nuclear Repulsion	2435.02089781	Eh
Dispersion correction	-0.019662865	Eh

Report data

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