pyrazophos_CONF152_octanol

Title:	pyrazophos_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397723
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_CONF152_octanol
S	3.213466	1.430577	1.572931
P	3.362644	0.019761	0.287834
O	2.064272	-0.221938	-0.666878
O	3.576706	-1.458527	0.826053
O	4.483925	0.154740	-0.826724
O	-4.909866	0.918765	-1.591335
O	-5.945460	-0.141461	0.077664
N	-1.266010	-0.073319	-0.363214
N	-2.077592	-0.948342	1.680751
N	-0.134865	0.156771	-1.035402
C	-1.052970	-0.653849	0.874180
C	-3.564238	-0.093596	0.010208
C	-2.498274	0.205805	-0.796241
C	-3.299705	-0.692092	1.291643
C	0.796585	-0.290715	-0.221092
C	0.313695	-0.809994	0.986732
C	-4.375309	-1.047702	2.264991
C	-4.930930	0.207933	-0.474349
C	4.351787	-1.746536	2.009519
C	4.910471	1.425328	-1.364016
C	-6.157524	1.276697	-2.210306
C	5.828390	-1.509228	1.813225
C	3.903279	2.021243	-2.315999
C	-6.718473	0.157402	-3.055398
H	-2.569486	0.653490	-1.776840
H	0.856738	-1.237588	1.812110
H	-5.034724	-1.821164	1.871814
H	-3.914028	-1.419802	3.176933
H	-4.997705	-0.189314	2.515749
H	4.150161	-2.795671	2.218324
H	3.964313	-1.157236	2.843013
H	5.846094	1.204772	-1.874980
H	5.129656	2.108545	-0.541041
H	-6.871033	1.603950	-1.452968
H	-5.911842	2.137708	-2.829827
H	6.358375	-1.852562	2.702523
H	6.064716	-0.452520	1.682590
H	6.216302	-2.064013	0.958877
H	2.986005	2.327044	-1.811770
H	3.648447	1.328850	-3.118298
H	4.337979	2.912615	-2.770156
H	-7.608860	0.518678	-3.571666
H	-6.004190	-0.164895	-3.813570
H	-7.009997	-0.707898	-2.460950

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	1.914192
P2	O3	1.629621
P2	O5	1.586736
P2	O4	1.587715
O3	C15	1.345543
O4	C19	1.443708
O5	C20	1.443959
O6	C18	1.324154
O6	C21	1.438016
O7	C18	1.206675
N8	C13	1.335626
N8	N10	1.335765
N8	C11	1.383309
N9	C14	1.307910
N9	C11	1.336837
N10	C15	1.315653
C11	C16	1.380153
C12	C14	1.438837
C12	C13	1.369774
C12	C18	1.481068
C13	H25	1.080309
C14	C17	1.493583
C15	C16	1.400597
C16	H26	1.076560
C17	H28	1.087601
C17	H29	1.089535
C17	H27	1.089798
C19	C22	1.508378
C19	H31	1.091844
C19	H30	1.088548
C20	H33	1.091840
C20	C23	1.508583
C20	H32	1.088632
C21	H35	1.088809
C21	C24	1.510518
C21	H34	1.090757
C22	H36	1.090694
C22	H37	1.090664
C22	H38	1.090033
C23	H41	1.090764
C23	H39	1.090483
C23	H40	1.089968
C24	H42	1.090799
C24	H43	1.090367
C24	H44	1.089541

Solvation input


CPCM Dielectric	-0.02959241Eh
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	-1825.71391837	Eh
Nuclear Repulsion	2446.69924144	Eh
Electronic Energy	-4272.41315981	Eh
One Electron Energy	-7370.20547427	Eh
Two Electron Energy	3097.79231446	Eh
Potential Energy	-3645.41861360	Eh
Kinetic Energy	1819.70469523	Eh
Virial Ratio	2.00330231
Dispersion correction	-0.019956962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.29269	3.50730	0.21461
y	0.57374	-0.43362	0.14011
z	-6.56488	5.47464	-1.09024
μ [Debye]			2.84671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71391837	Eh
Final Single Point Energy	-1825.73387533
CPCM Dielectric	-0.02959241	Eh
Nuclear Repulsion	2446.69924144	Eh
Dispersion correction	-0.019956962	Eh

Report data

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