pyrazophos_CONF45_gas

Title:	pyrazophos_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397740
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_CONF45_gas
S	2.667583	1.963994	1.308519
P	3.063128	0.344058	0.375073
O	2.240337	-0.997943	0.813732
O	4.490791	-0.315430	0.598539
O	2.931789	0.384876	-1.212489
O	-4.293636	1.008648	-1.354791
O	-5.684638	-0.587846	-0.653079
N	-1.050833	-0.711929	0.148917
N	-2.297772	-2.470220	1.134806
N	0.195829	-0.251830	0.016179
C	-1.124072	-1.869893	0.912050
C	-3.359847	-0.751551	-0.152295
C	-2.145649	-0.155117	-0.369126
C	-3.389505	-1.958996	0.632600
C	0.913960	-1.113805	0.705958
C	0.170864	-2.146469	1.292666
C	-4.652792	-2.702825	0.928948
C	-4.574761	-0.133873	-0.728484
C	5.667082	0.504570	0.641169
C	2.223557	1.410210	-1.922128
C	-5.381087	1.715668	-1.957877
C	6.125051	0.709789	2.065589
C	3.170648	2.492895	-2.383889
C	-4.821499	2.972864	-2.579016
H	-1.998888	0.750684	-0.937655
H	0.522185	-2.963136	1.896865
H	-5.144493	-3.040379	0.017860
H	-4.407897	-3.564993	1.543399
H	-5.374178	-2.080851	1.456959
H	5.490189	1.468754	0.156558
H	6.418010	-0.024273	0.054346
H	1.431509	1.823776	-1.297593
H	1.754633	0.905777	-2.766774
H	-5.861220	1.084813	-2.709216
H	-6.132726	1.951780	-1.201552
H	7.058350	1.273704	2.073193
H	6.303265	-0.242467	2.563968
H	5.385011	1.269563	2.635582
H	3.598530	3.024147	-1.533911
H	2.630802	3.219542	-2.991934
H	3.979879	2.085408	-2.989578
H	-4.356090	3.615898	-1.832529
H	-4.083839	2.746943	-3.348572
H	-5.628113	3.536617	-3.046947

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	1.911013
P2	O4	1.588422
P2	O5	1.593508
P2	O3	1.634128
O3	C15	1.335783
O4	C19	1.434531
O5	C20	1.434047
O6	C18	1.332909
O6	C21	1.430433
O7	C18	1.201501
N8	N10	1.335469
N8	C13	1.333053
N8	C11	1.388746
N9	C11	1.337006
N9	C14	1.305926
N10	C15	1.317007
C11	C16	1.377760
C12	C13	1.370046
C12	C14	1.440439
C12	C18	1.479708
C13	H25	1.079463
C14	C17	1.495660
C15	C16	1.401004
C16	H26	1.074908
C17	H28	1.086673
C17	H29	1.089057
C17	H27	1.088942
C19	H31	1.089922
C19	C22	1.510239
C19	H30	1.093522
C20	H33	1.089848
C20	H32	1.090147
C20	C23	1.510765
C21	C24	1.509799
C21	H34	1.092253
C21	H35	1.092125
C22	H37	1.089465
C22	H36	1.090461
C22	H38	1.088990
C23	H39	1.089851
C23	H41	1.089844
C23	H40	1.090490
C24	H42	1.089652
C24	H43	1.089678
C24	H44	1.089680

Total SCF energy

	Value	Units
Total Energy	-1825.68984923	Eh
Nuclear Repulsion	2471.33617094	Eh
Electronic Energy	-4297.02602017	Eh
One Electron Energy	-7418.70190049	Eh
Two Electron Energy	3121.67588032	Eh
Potential Energy	-3645.46352127	Eh
Kinetic Energy	1819.77367204	Eh
Virial Ratio	2.00325105
Dispersion correction	-0.019661660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27869	1.21735	-0.06134
y	14.35060	-13.48573	0.86487
z	-11.67596	10.37837	-1.29758
μ [Debye]			3.96673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68984923	Eh
Final Single Point Energy	-1825.70951089
Nuclear Repulsion	2471.33617094	Eh
Dispersion correction	-0.019661660	Eh

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