pyrazophos_CONF30_octanol

Title:	pyrazophos_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397676
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_CONF30_octanol
S	2.607436	1.986014	1.794534
P	3.084687	0.454481	0.750000
O	2.276208	-0.932556	1.078177
O	4.520049	-0.183208	0.982659
O	2.996105	0.577711	-0.830768
O	-4.207272	1.059206	-1.299989
O	-5.571285	-0.623770	-0.788328
N	-0.973065	-0.702255	0.198594
N	-2.171587	-2.660774	0.775534
N	0.249689	-0.164007	0.252181
C	-1.025323	-1.973898	0.745905
C	-3.250659	-0.798643	-0.273645
C	-2.061558	-0.117163	-0.304320
C	-3.260559	-2.121347	0.291818
C	0.968697	-1.098395	0.837148
C	0.255188	-2.253459	1.175620
C	-4.488550	-2.968055	0.366510
C	-4.465085	-0.141149	-0.805152
C	5.659192	0.617069	1.362133
C	2.258188	1.595936	-1.538055
C	-5.309826	1.822663	-1.815981
C	6.128706	1.531479	0.257044
C	1.651001	0.980961	-2.771860
C	-4.771765	3.150311	-2.281912
H	-1.929171	0.877743	-0.705013
H	0.616649	-3.146841	1.655509
H	-4.921192	-3.141634	-0.618380
H	-4.227293	-3.928600	0.804727
H	-5.260812	-2.505961	0.981003
H	6.428031	-0.109381	1.619420
H	5.416248	1.182808	2.263762
H	2.959034	2.391527	-1.795540
H	1.488176	2.021046	-0.895190
H	-5.777088	1.279261	-2.640071
H	-6.059299	1.959277	-1.033486
H	6.343109	0.981226	-0.659296
H	7.049403	2.022483	0.574986
H	5.402840	2.315299	0.035424
H	2.411527	0.568866	-3.435928
H	1.109388	1.750086	-3.323543
H	0.945211	0.190883	-2.515062
H	-4.318397	3.712194	-1.464676
H	-4.034145	3.032365	-3.076583
H	-5.594191	3.746420	-2.677894

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	1.914266
P2	O4	1.587779
P2	O5	1.588036
P2	O3	1.638661
O3	C15	1.339844
O4	C19	1.442945
O5	C20	1.442761
O6	C18	1.323701
O6	C21	1.436920
O7	C18	1.207015
N8	N10	1.337053
N8	C11	1.385408
N8	C13	1.334193
N9	C14	1.307984
N9	C11	1.336637
N10	C15	1.316146
C11	C16	1.379318
C12	C18	1.479739
C12	C14	1.438538
C12	C13	1.370882
C13	H25	1.080703
C14	C17	1.493471
C15	C16	1.399225
C16	H26	1.076605
C17	H28	1.087629
C17	H29	1.089734
C17	H27	1.089641
C19	H30	1.088595
C19	C22	1.509242
C19	H31	1.091795
C20	C23	1.506368
C20	H32	1.091077
C20	H33	1.089455
C21	C24	1.506403
C21	H34	1.092128
C21	H35	1.092095
C22	H38	1.091041
C22	H37	1.090805
C22	H36	1.090150
C23	H40	1.090528
C23	H39	1.090508
C23	H41	1.090095
C24	H42	1.090472
C24	H43	1.090640
C24	H44	1.090198

Solvation input


CPCM Dielectric	-0.02844469Eh
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	-1825.71328022	Eh
Nuclear Repulsion	2487.13233808	Eh
Electronic Energy	-4312.84561831	Eh
One Electron Energy	-7450.73528109	Eh
Two Electron Energy	3137.88966278	Eh
Potential Energy	-3645.42705188	Eh
Kinetic Energy	1819.71377165	Eh
Virial Ratio	2.00329695
Dispersion correction	-0.020256501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.49453	4.50563	0.01110
y	12.77975	-11.42661	1.35314
z	-17.07175	15.26367	-1.80808
μ [Debye]			5.74034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71328022	Eh
Final Single Point Energy	-1825.73353672
CPCM Dielectric	-0.02844469	Eh
Nuclear Repulsion	2487.13233808	Eh
Dispersion correction	-0.020256501	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License