pyrazophos_CONF3_octanol

Title:	pyrazophos_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397677
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_CONF3_octanol
S	2.641980	2.156499	0.812459
P	3.109606	0.415561	0.168265
O	2.290955	-0.842577	0.827843
O	4.589260	-0.089097	0.444883
O	2.940173	0.099410	-1.376500
O	-4.294395	0.946514	-1.407136
O	-5.658391	-0.601742	-0.568784
N	-1.013568	-0.640240	0.171060
N	-2.246680	-2.252354	1.388552
N	0.232690	-0.203290	-0.035958
C	-1.075664	-1.689239	1.072979
C	-3.327142	-0.698948	-0.079008
C	-2.115098	-0.141701	-0.393378
C	-3.347871	-1.800129	0.846302
C	0.957443	-0.973580	0.747241
C	0.225146	-1.922889	1.468899
C	-4.603961	-2.494954	1.258484
C	-4.550910	-0.138093	-0.693645
C	5.352301	0.315468	1.601119
C	2.756761	1.120170	-2.377138
C	-5.396791	1.610753	-2.048727
C	4.866769	-0.324024	2.878270
C	4.060027	1.776074	-2.757167
C	-4.847620	2.804090	-2.786777
H	-1.970643	0.684002	-1.074976
H	0.586795	-2.660269	2.164990
H	-5.114585	-2.944420	0.407638
H	-4.354251	-3.281376	1.966941
H	-5.307755	-1.811583	1.733262
H	5.338858	1.404347	1.676905
H	6.371779	0.007578	1.375583
H	2.031731	1.854293	-2.021626
H	2.316264	0.599843	-3.226092
H	-5.892723	0.921428	-2.734948
H	-6.122949	1.919439	-1.293969
H	3.874778	0.025847	3.165383
H	5.551514	-0.056306	3.683957
H	4.848066	-1.411417	2.804360
H	4.790573	1.044788	-3.103463
H	4.491988	2.334500	-1.925691
H	3.880215	2.480825	-3.569902
H	-4.141663	2.510320	-3.563938
H	-5.671536	3.330932	-3.268660
H	-4.354776	3.505528	-2.112906

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	1.914295
P2	O5	1.585862
P2	O4	1.587631
P2	O3	1.639556
O3	C15	1.342353
O4	C19	1.443186
O5	C20	1.441134
O6	C21	1.438099
O6	C18	1.323345
O7	C18	1.207094
N8	N10	1.336765
N8	C13	1.334354
N8	C11	1.384815
N9	C11	1.337147
N9	C14	1.308115
N10	C15	1.316060
C11	C16	1.379656
C12	C13	1.370549
C12	C14	1.438481
C12	C18	1.479846
C13	H25	1.080384
C14	C17	1.493465
C15	C16	1.399370
C16	H26	1.076597
C17	H28	1.087532
C17	H29	1.089833
C17	H27	1.089356
C19	H30	1.091596
C19	H31	1.088576
C19	C22	1.508577
C20	H32	1.091327
C20	H33	1.088807
C20	C23	1.507692
C21	H35	1.091903
C21	C24	1.506771
C21	H34	1.091795
C22	H37	1.090725
C22	H36	1.090362
C22	H38	1.090062
C23	H41	1.090662
C23	H39	1.090137
C23	H40	1.090771
C24	H44	1.090419
C24	H42	1.090255
C24	H43	1.090235

Solvation input


CPCM Dielectric	-0.02861565Eh
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	-1825.71392851	Eh
Nuclear Repulsion	2473.32133806	Eh
Electronic Energy	-4299.03526657	Eh
One Electron Energy	-7423.55891038	Eh
Two Electron Energy	3124.52364381	Eh
Potential Energy	-3645.42966118	Eh
Kinetic Energy	1819.71573268	Eh
Virial Ratio	2.00329623
Dispersion correction	-0.019467187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.03192	2.20076	0.16884
y	8.84104	-8.00748	0.83356
z	-8.33037	7.11450	-1.21587
μ [Debye]			3.77152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71392851	Eh
Final Single Point Energy	-1825.73339569
CPCM Dielectric	-0.02861565	Eh
Nuclear Repulsion	2473.32133806	Eh
Dispersion correction	-0.019467187	Eh

Report data

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