pyrazophos_CONF252_octanol

Title:	pyrazophos_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397697
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_CONF252_octanol
S	3.441268	1.598294	1.267838
P	3.419912	0.062683	0.122846
O	2.063792	-0.152198	-0.756698
O	3.516689	-1.373577	0.787060
O	4.504520	-0.006186	-1.031429
O	-5.003599	0.292737	-1.612238
O	-5.908061	-0.064267	0.390575
N	-1.258209	-0.082081	-0.333265
N	-1.940203	-0.388682	1.912819
N	-0.165590	-0.000727	-1.099515
C	-0.966840	-0.294286	1.001689
C	-3.535484	-0.069709	0.156422
C	-2.519602	0.024994	-0.758880
C	-3.188342	-0.282173	1.536710
C	0.819606	-0.169131	-0.242958
C	0.408570	-0.361400	1.083287
C	-4.201554	-0.393211	2.628503
C	-4.934433	0.045609	-0.314506
C	4.385678	-1.681687	1.898221
C	5.054141	1.163839	-1.675454
C	-6.306265	0.427693	-2.206900
C	3.664969	-2.622543	2.826430
C	4.080412	1.815854	-2.624564
C	-6.112757	0.697353	-3.676322
H	-2.653610	0.184673	-1.818997
H	0.997860	-0.520066	1.969441
H	-4.866884	-1.242925	2.478626
H	-3.682628	-0.524739	3.575294
H	-4.824310	0.498107	2.695686
H	4.667527	-0.763651	2.418506
H	5.291571	-2.134649	1.493929
H	5.929999	0.795489	-2.207097
H	5.393952	1.866634	-0.912371
H	-6.876027	-0.490414	-2.049618
H	-6.844089	1.247323	-1.726187
H	3.366523	-3.540401	2.319370
H	2.778794	-2.157056	3.258340
H	4.331331	-2.895758	3.645125
H	3.230624	2.259783	-2.105137
H	3.707930	1.110675	-3.367586
H	4.594391	2.618936	-3.154446
H	-5.560817	1.621518	-3.849156
H	-5.589573	-0.120638	-4.172230
H	-7.089619	0.801386	-4.148613

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	1.915611
P2	O3	1.630593
P2	O5	1.585392
P2	O4	1.585367
O3	C15	1.346185
O4	C19	1.443867
O5	C20	1.444233
O6	C18	1.322862
O6	C21	1.438324
O7	C18	1.207130
N8	N10	1.337002
N8	C11	1.382761
N8	C13	1.335562
N9	C11	1.336602
N9	C14	1.307919
N10	C15	1.316306
C11	C16	1.379462
C12	C14	1.439043
C12	C13	1.370680
C12	C18	1.480584
C13	H25	1.080418
C14	C17	1.493633
C15	C16	1.401729
C16	H26	1.075968
C17	H28	1.087657
C17	H27	1.089560
C17	H29	1.089397
C19	H31	1.090536
C19	H30	1.092211
C19	C22	1.505391
C20	H33	1.091645
C20	C23	1.508006
C20	H32	1.088785
C21	H35	1.091848
C21	C24	1.506440
C21	H34	1.091919
C22	H36	1.090249
C22	H38	1.090388
C22	H37	1.090197
C23	H41	1.090821
C23	H39	1.090421
C23	H40	1.090001
C24	H42	1.090225
C24	H44	1.090019
C24	H43	1.090301

Solvation input


CPCM Dielectric	-0.02995180Eh
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	-1825.71467575	Eh
Nuclear Repulsion	2441.13106793	Eh
Electronic Energy	-4266.84574368	Eh
One Electron Energy	-7358.94237457	Eh
Two Electron Energy	3092.09663089	Eh
Potential Energy	-3645.40940703	Eh
Kinetic Energy	1819.69473128	Eh
Virial Ratio	2.00330822
Dispersion correction	-0.019339746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.26137	6.42839	0.16702
y	-1.61266	1.26207	-0.35059
z	-5.74765	4.57803	-1.16962
μ [Debye]			3.13251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71467575	Eh
Final Single Point Energy	-1825.7340155
CPCM Dielectric	-0.0299518	Eh
Nuclear Repulsion	2441.13106793	Eh
Dispersion correction	-0.019339746	Eh

Report data

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