pyrazophos_CONF155_octanol

Title:	pyrazophos_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397721
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_CONF155_octanol
S	3.063370	1.837275	1.011904
P	3.341387	0.090328	0.278800
O	2.095824	-0.527620	-0.574921
O	3.593525	-1.112636	1.283462
O	4.509325	-0.091526	-0.777858
O	-4.891490	-0.014618	-1.909945
O	-5.929293	-0.274553	0.048120
N	-1.245947	-0.379540	-0.378004
N	-2.072002	-0.539927	1.835254
N	-0.107507	-0.357057	-1.077466
C	-1.042113	-0.513921	0.983838
C	-3.548492	-0.306339	-0.034829
C	-2.476567	-0.280007	-0.888018
C	-3.292032	-0.440305	1.374816
C	0.818412	-0.487996	-0.151703
C	0.324164	-0.594739	1.154397
C	-4.373480	-0.468156	2.404265
C	-4.913609	-0.198363	-0.598929
C	4.316057	-0.949325	2.521909
C	4.919001	0.947100	-1.692446
C	-6.137171	0.133413	-2.612582
C	5.790672	-0.714950	2.309119
C	3.942452	1.138793	-2.825700
C	-6.666734	1.545780	-2.534288
H	-2.541714	-0.183481	-1.962038
H	0.860155	-0.713949	2.080257
H	-3.918205	-0.544183	3.389094
H	-4.984933	0.433195	2.373876
H	-5.042360	-1.317044	2.265979
H	4.143193	-1.877969	3.062943
H	3.865070	-0.136790	3.095361
H	5.887904	0.617555	-2.063476
H	5.069707	1.875746	-1.138452
H	-5.898472	-0.129814	-3.641886
H	-6.866160	-0.589489	-2.244009
H	6.288725	-0.719039	3.279522
H	5.993931	0.250186	1.843325
H	6.239542	-1.500035	1.700625
H	3.756727	0.206438	-3.358867
H	4.365912	1.850585	-3.535491
H	2.989050	1.544903	-2.486673
H	-6.936271	1.832683	-1.518400
H	-5.941950	2.263909	-2.918791
H	-7.565288	1.620699	-3.148016

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	1.914826
P2	O5	1.585458
P2	O3	1.631602
P2	O4	1.587464
O3	C15	1.346278
O4	C19	1.443078
O5	C20	1.443277
O6	C18	1.324015
O6	C21	1.437822
O7	C18	1.206686
N8	C11	1.383553
N8	C13	1.335832
N8	N10	1.336338
N9	C11	1.336509
N9	C14	1.307823
N10	C15	1.315868
C11	C16	1.379252
C12	C13	1.370273
C12	C14	1.439034
C12	C18	1.481017
C13	H25	1.080315
C14	C17	1.493342
C15	C16	1.400561
C16	H26	1.076436
C17	H27	1.087632
C17	H29	1.089557
C17	H28	1.089602
C19	C22	1.508211
C19	H31	1.091993
C19	H30	1.088568
C20	H33	1.091790
C20	C23	1.508197
C20	H32	1.088594
C21	H34	1.088913
C21	C24	1.510413
C21	H35	1.090806
C22	H36	1.090759
C22	H38	1.090004
C22	H37	1.090764
C23	H40	1.090766
C23	H41	1.090339
C23	H39	1.089976
C24	H44	1.090722
C24	H43	1.090350
C24	H42	1.089492

Solvation input


CPCM Dielectric	-0.02953906Eh
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	-1825.71389902	Eh
Nuclear Repulsion	2449.50263330	Eh
Electronic Energy	-4275.21653232	Eh
One Electron Energy	-7375.81897299	Eh
Two Electron Energy	3100.60244067	Eh
Potential Energy	-3645.42252938	Eh
Kinetic Energy	1819.70863036	Eh
Virial Ratio	2.00330013
Dispersion correction	-0.019973888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.09875	3.36442	0.26567
y	4.22010	-4.33760	-0.11750
z	-5.09108	4.06155	-1.02953
μ [Debye]			2.71904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71389902	Eh
Final Single Point Energy	-1825.73387291
CPCM Dielectric	-0.02953906	Eh
Nuclear Repulsion	2449.5026333	Eh
Dispersion correction	-0.019973888	Eh

Report data

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