pyrazophos_CONF267_gas

Title:	pyrazophos_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397753
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_CONF267_gas
S	3.290391	0.491326	2.020558
P	3.270556	-0.011484	0.176896
O	1.924740	0.347900	-0.660229
O	3.419081	-1.558449	-0.162889
O	4.358165	0.648885	-0.774676
O	-5.151298	1.065597	-1.194548
O	-6.041763	-0.392570	0.238928
N	-1.395064	0.098745	-0.315284
N	-2.070051	-1.510138	1.290801
N	-0.309551	0.640982	-0.871597
C	-1.098492	-0.865495	0.636835
C	-3.672490	-0.233093	0.051091
C	-2.658885	0.413422	-0.606535
C	-3.317851	-1.228683	1.030404
C	0.681260	0.015065	-0.272489
C	0.276000	-0.935936	0.677388
C	-4.333685	-2.002263	1.810215
C	-5.075769	0.112609	-0.266557
C	4.193544	-2.444063	0.656432
C	4.688019	2.043683	-0.710681
C	-6.453725	1.499747	-1.594689
C	5.680889	-2.207330	0.525496
C	6.186630	2.199058	-0.800768
C	-6.275186	2.578299	-2.636680
H	-2.800034	1.175190	-1.358526
H	0.872835	-1.564396	1.312588
H	-4.991158	-2.576398	1.159186
H	-3.808150	-2.681253	2.476395
H	-4.975333	-1.348434	2.398836
H	3.925669	-3.442228	0.313117
H	3.877134	-2.345057	1.697568
H	4.315502	2.478752	0.220207
H	4.186246	2.541960	-1.541750
H	-7.018903	0.655036	-1.994740
H	-7.000982	1.876668	-0.727863
H	6.000361	-2.244647	-0.515135
H	6.219071	-2.981253	1.073193
H	5.972347	-1.244819	0.945407
H	6.444889	3.258050	-0.806268
H	6.581501	1.752626	-1.712762
H	6.680658	1.737959	0.053835
H	-7.252177	2.930951	-2.966250
H	-5.729450	3.433693	-2.239345
H	-5.743044	2.206651	-3.511951

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	1.911099
P2	O4	1.590790
P2	O3	1.625163
P2	O5	1.588858
O3	C15	1.344382
O4	C19	1.433664
O5	C20	1.434699
O6	C21	1.430005
O6	C18	1.332313
O7	C18	1.201609
N8	C13	1.334576
N8	C11	1.387171
N8	N10	1.334857
N9	C14	1.305384
N9	C11	1.336848
N10	C15	1.316210
C11	C16	1.376893
C12	C13	1.370346
C12	C14	1.440841
C12	C18	1.479730
C13	H25	1.079678
C14	C17	1.496145
C15	C16	1.403889
C16	H26	1.074548
C17	H28	1.086743
C17	H29	1.088889
C17	H27	1.088917
C19	H31	1.092649
C19	H30	1.089016
C19	C22	1.511748
C20	H32	1.092981
C20	C23	1.509335
C20	H33	1.091207
C21	H35	1.092221
C21	C24	1.510263
C21	H34	1.092247
C22	H36	1.089205
C22	H38	1.089817
C22	H37	1.090215
C23	H39	1.090042
C23	H40	1.089476
C23	H41	1.089506
C24	H43	1.089680
C24	H44	1.089677
C24	H42	1.089721

Total SCF energy

	Value	Units
Total Energy	-1825.69041297	Eh
Nuclear Repulsion	2427.95097926	Eh
Electronic Energy	-4253.64139223	Eh
One Electron Energy	-7331.90833651	Eh
Two Electron Energy	3078.26694429	Eh
Potential Energy	-3645.45110974	Eh
Kinetic Energy	1819.76069677	Eh
Virial Ratio	2.00325851
Dispersion correction	-0.019268523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.26449	-2.05963	0.20486
y	3.51538	-3.15290	0.36248
z	-5.96360	5.04922	-0.91437
μ [Debye]			2.55376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.69041297	Eh
Final Single Point Energy	-1825.70968149
Nuclear Repulsion	2427.95097926	Eh
Dispersion correction	-0.019268523	Eh

Report data

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