pyrazophos_CONF265_gas

Title:	pyrazophos_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397755
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_CONF265_gas
S	3.593014	1.279541	-1.172629
P	3.564815	-0.093831	0.155036
O	2.243008	-1.034681	0.206550
O	3.636605	0.354679	1.679382
O	4.694560	-1.208895	0.070456
O	-5.694874	-0.002107	-0.372428
O	-4.804383	-1.948489	-0.993221
N	-1.072296	-0.681865	-0.089257
N	-1.872852	1.434242	0.621250
N	0.049903	-1.390254	-0.229754
C	-0.856103	0.589401	0.423880
C	-3.363125	-0.252126	-0.193747
C	-2.302721	-1.098263	-0.389510
C	-3.090790	1.061257	0.331927
C	0.981845	-0.568658	0.204248
C	0.502415	0.679867	0.629834
C	-4.144994	2.094762	0.588272
C	-4.678941	-0.831075	-0.563196
C	4.477033	1.439489	2.100374
C	5.269981	-1.622628	-1.176375
C	-7.006549	-0.470570	-0.700843
C	3.648220	2.668255	2.388466
C	4.315711	-2.436455	-2.019059
C	-7.974797	0.654149	-0.420941
H	-2.402509	-2.101125	-0.779684
H	1.044712	1.523083	1.016594
H	-3.658708	2.986211	0.975053
H	-4.687626	2.356108	-0.319064
H	-4.881624	1.753356	1.314231
H	5.234345	1.660783	1.343892
H	4.992314	1.088347	2.994520
H	6.141024	-2.212673	-0.894053
H	5.617121	-0.742995	-1.723692
H	-7.040541	-0.769016	-1.750727
H	-7.243145	-1.353293	-0.102933
H	3.185313	3.047887	1.477717
H	4.284759	3.455550	2.793783
H	2.868740	2.456787	3.120668
H	3.480766	-1.835639	-2.378750
H	3.917622	-3.285779	-1.465506
H	4.845710	-2.818474	-2.892052
H	-8.987702	0.329866	-0.658182
H	-7.956526	0.948098	0.628213
H	-7.756309	1.532614	-1.027504

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	1.910403
P2	O4	1.590580
P2	O5	1.589605
P2	O3	1.623276
O3	C15	1.344513
O4	C19	1.435398
O5	C20	1.434180
O6	C21	1.431015
O6	C18	1.325028
O7	C18	1.203857
N8	C13	1.333223
N8	N10	1.334498
N8	C11	1.387864
N9	C14	1.306215
N9	C11	1.336596
N10	C15	1.316014
C11	C16	1.377016
C12	C13	1.370667
C12	C18	1.484266
C12	C14	1.440651
C13	H25	1.080706
C14	C17	1.498396
C15	C16	1.403493
C16	H26	1.074562
C17	H27	1.086625
C17	H29	1.089127
C17	H28	1.089041
C19	H31	1.090097
C19	C22	1.509899
C19	H30	1.093050
C20	H32	1.089300
C20	C23	1.510980
C20	H33	1.092619
C21	H34	1.092008
C21	H35	1.092096
C21	C24	1.510246
C22	H37	1.090549
C22	H38	1.090150
C22	H36	1.089893
C23	H41	1.090392
C23	H39	1.089720
C23	H40	1.089150
C24	H42	1.089688
C24	H44	1.089659
C24	H43	1.089708

Total SCF energy

	Value	Units
Total Energy	-1825.68836705	Eh
Nuclear Repulsion	2446.73401675	Eh
Electronic Energy	-4272.42238380	Eh
One Electron Energy	-7369.51594313	Eh
Two Electron Energy	3097.09355933	Eh
Potential Energy	-3645.45171726	Eh
Kinetic Energy	1819.76335021	Eh
Virial Ratio	2.00325593
Dispersion correction	-0.020198341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.05463	11.49698	-0.55765
y	7.57059	-7.05075	0.51983
z	1.61752	-1.16341	0.45410
μ [Debye]			2.25549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68836705	Eh
Final Single Point Energy	-1825.70856539
Nuclear Repulsion	2446.73401675	Eh
Dispersion correction	-0.020198341	Eh

Report data

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