pyrazophos_CONF270_gas

Title:	pyrazophos_CONF270_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397750
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_CONF270_gas
S	2.839439	1.249209	-1.457342
P	3.190394	0.356670	0.195131
O	1.940475	0.244332	1.229419
O	4.272299	0.991177	1.172512
O	3.658500	-1.162956	0.121281
O	-4.939125	1.398154	-0.372769
O	-5.834852	-0.618787	-0.715346
N	-1.297330	-0.014613	0.370335
N	-1.941301	-2.242347	-0.131463
N	-0.247810	0.721996	0.738694
C	-0.997938	-1.362236	0.219897
C	-3.512605	-0.436123	-0.217626
C	-2.531871	0.446028	0.149178
C	-3.161150	-1.828847	-0.342589
C	0.721737	-0.162380	0.822128
C	0.343243	-1.475309	0.513645
C	-4.149460	-2.886213	-0.720768
C	-4.882943	0.069661	-0.461749
C	4.302007	2.408016	1.409618
C	4.409327	-1.669388	-0.990402
C	-6.207284	2.030964	-0.570514
C	5.427561	3.049957	0.634598
C	5.826372	-1.142749	-1.022530
C	-7.071769	1.987505	0.670738
H	-2.674513	1.508344	0.277704
H	0.945843	-2.365384	0.522122
H	-4.602254	-2.690039	-1.691575
H	-3.632421	-3.841424	-0.754784
H	-4.967731	-2.948027	-0.004955
H	4.438704	2.527063	2.484391
H	3.345799	2.866535	1.145880
H	3.885908	-1.431803	-1.919144
H	4.398063	-2.750819	-0.861377
H	-5.959432	3.059334	-0.830722
H	-6.722349	1.581655	-1.420868
H	5.479912	4.112294	0.874499
H	5.264261	2.953949	-0.438044
H	6.387876	2.600984	0.886313
H	6.339412	-1.320524	-0.078214
H	5.852044	-0.074521	-1.237007
H	6.382563	-1.649654	-1.811461
H	-7.367805	0.970897	0.922211
H	-6.559398	2.426010	1.526768
H	-7.980751	2.564459	0.496873

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	1.910618
P2	O3	1.626244
P2	O4	1.590092
P2	O5	1.591804
O3	C15	1.347822
O4	C19	1.436849
O5	C20	1.433895
O6	C21	1.431006
O6	C18	1.332654
O7	C18	1.201833
N8	C13	1.336111
N8	C11	1.388652
N8	N10	1.334081
N9	C14	1.305216
N9	C11	1.337155
N10	C15	1.314954
C11	C16	1.377621
C12	C13	1.369151
C12	C14	1.441810
C12	C18	1.480959
C13	H25	1.079528
C14	C17	1.495927
C15	C16	1.400786
C16	H26	1.074910
C17	H27	1.089024
C17	H28	1.086699
C17	H29	1.088934
C19	H30	1.089952
C19	H31	1.092763
C19	C22	1.509840
C20	H33	1.089159
C20	C23	1.512084
C20	H32	1.092234
C21	H34	1.089350
C21	H35	1.090996
C21	C24	1.513251
C22	H38	1.089561
C22	H37	1.089241
C22	H36	1.090345
C23	H40	1.089849
C23	H41	1.090281
C23	H39	1.089287
C24	H44	1.090575
C24	H43	1.089770
C24	H42	1.088287

Total SCF energy

	Value	Units
Total Energy	-1825.68904498	Eh
Nuclear Repulsion	2449.16549797	Eh
Electronic Energy	-4274.85454295	Eh
One Electron Energy	-7374.55545533	Eh
Two Electron Energy	3099.70091238	Eh
Potential Energy	-3645.45892884	Eh
Kinetic Energy	1819.76988386	Eh
Virial Ratio	2.00325270
Dispersion correction	-0.019873419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41404	0.41843	0.00439
y	5.33994	-4.77144	0.56850
z	-1.66691	1.86972	0.20281
μ [Debye]			1.53425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68904498	Eh
Final Single Point Energy	-1825.7089184
Nuclear Repulsion	2449.16549797	Eh
Dispersion correction	-0.019873419	Eh

Report data

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