pyrazophos_CONF24_octanol

Title:	pyrazophos_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397705
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_CONF24_octanol
S	2.827134	0.628149	-2.003446
P	3.090225	-0.126958	-0.263252
O	2.212263	-1.464546	0.091815
O	2.861313	0.816790	0.994521
O	4.482963	-0.821911	0.041912
O	-4.303935	1.546402	-0.243896
O	-5.677100	0.033248	0.649669
N	-1.079792	-0.745261	0.192244
N	-2.398192	-2.698910	0.406862
N	0.189105	-0.337152	0.105860
C	-1.196961	-2.120134	0.307417
C	-3.393058	-0.526528	0.266291
C	-2.153828	0.046103	0.161227
C	-3.474226	-1.955136	0.397424
C	0.874151	-1.459348	0.157411
C	0.092271	-2.612271	0.283233
C	-4.773110	-2.683870	0.503399
C	-4.583371	0.352415	0.252062
C	2.155865	2.076211	0.952238
C	5.722088	-0.363337	-0.535021
C	-5.345527	2.537021	-0.268898
C	3.117588	3.231346	0.843016
C	6.207941	0.926106	0.078585
C	-4.777802	3.778303	-0.907637
H	-1.966161	1.105720	0.062077
H	0.415097	-3.637353	0.346172
H	-4.582491	-3.754225	0.473654
H	-5.287126	-2.451832	1.435994
H	-5.450249	-2.427800	-0.311093
H	1.589611	2.119396	1.881868
H	1.443067	2.081250	0.128264
H	5.603524	-0.265211	-1.616079
H	6.425902	-1.172566	-0.347859
H	-6.195398	2.158771	-0.840343
H	-5.683290	2.738027	0.749939
H	3.647928	3.223907	-0.109398
H	3.847352	3.230071	1.652950
H	2.556606	4.165211	0.902181
H	6.272388	0.856064	1.164583
H	5.571610	1.772437	-0.180944
H	7.207028	1.141655	-0.302477
H	-4.451257	3.591991	-1.931248
H	-5.551025	4.546037	-0.940710
H	-3.936740	4.178152	-0.340283

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	1.915118
P2	O5	1.586129
P2	O3	1.638912
P2	O4	1.589042
O3	C15	1.339729
O4	C19	1.444156
O5	C20	1.441726
O6	C21	1.437660
O6	C18	1.322749
O7	C18	1.206732
N8	N10	1.335708
N8	C13	1.334456
N8	C11	1.384655
N9	C14	1.308105
N9	C11	1.337096
N10	C15	1.315777
C11	C16	1.380182
C12	C13	1.369173
C12	C14	1.436908
C12	C18	1.479726
C13	H25	1.080665
C14	C17	1.493112
C15	C16	1.398713
C16	H26	1.076555
C17	H27	1.087603
C17	H28	1.089857
C17	H29	1.089718
C19	C22	1.507043
C19	H30	1.089367
C19	H31	1.089513
C20	H32	1.091958
C20	H33	1.088685
C20	C23	1.508386
C21	H35	1.092024
C21	C24	1.507010
C21	H34	1.091743
C22	H38	1.091011
C22	H37	1.090206
C22	H36	1.090141
C23	H39	1.090161
C23	H40	1.090206
C23	H41	1.090800
C24	H44	1.090484
C24	H42	1.090469
C24	H43	1.090130

Solvation input


CPCM Dielectric	-0.02901954Eh
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	-1825.71291894	Eh
Nuclear Repulsion	2478.31879261	Eh
Electronic Energy	-4304.03171154	Eh
One Electron Energy	-7433.22227012	Eh
Two Electron Energy	3129.19055857	Eh
Potential Energy	-3645.44411430	Eh
Kinetic Energy	1819.73119536	Eh
Virial Ratio	2.00328715
Dispersion correction	-0.020262189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31516	1.30257	-0.01258
y	21.69152	-19.54745	2.14407
z	2.37675	-1.89912	0.47764
μ [Debye]			5.58348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71291894	Eh
Final Single Point Energy	-1825.73318112
CPCM Dielectric	-0.02901954	Eh
Nuclear Repulsion	2478.31879261	Eh
Dispersion correction	-0.020262189	Eh

Report data

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