pyrazophos_CONF244_water

Title:	pyrazophos_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397649
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_CONF244_water
S	3.095151	1.148801	1.705660
P	3.259038	0.019367	0.168369
O	1.959477	-0.014053	-0.817277
O	3.465969	-1.536297	0.404355
O	4.387144	0.354485	-0.891671
O	-5.067835	1.211222	-1.285461
O	-6.026665	-0.224645	0.130547
N	-1.369474	0.034018	-0.408382
N	-2.105109	-1.191920	1.483107
N	-0.259365	0.391828	-1.063461
C	-1.113413	-0.752102	0.700040
C	-3.652115	-0.076585	0.035160
C	-2.618581	0.370780	-0.743907
C	-3.341001	-0.882025	1.185308
C	0.697825	-0.180908	-0.365871
C	0.254975	-0.912472	0.742403
C	-4.383660	-1.399522	2.119873
C	-5.036938	0.275905	-0.349868
C	4.238578	-2.057133	1.509431
C	4.786522	1.700149	-1.238409
C	-6.341506	1.634768	-1.807097
C	5.715190	-1.786278	1.364198
C	6.285713	1.737627	-1.370350
C	-6.883718	0.680263	-2.844444
H	-2.729463	0.978431	-1.629773
H	0.823940	-1.471897	1.464789
H	-5.035897	-2.122247	1.630473
H	-3.897167	-1.891366	2.958281
H	-5.015015	-0.600033	2.505119
H	4.035055	-3.125752	1.502452
H	3.849487	-1.644665	2.441788
H	4.447235	2.398125	-0.471144
H	4.293659	1.958737	-2.175470
H	-7.047560	1.783915	-0.989726
H	-6.137073	2.606661	-2.251624
H	6.099938	-2.153361	0.413126
H	6.244500	-2.307172	2.162291
H	5.952647	-0.725646	1.454011
H	6.772994	1.496070	-0.425506
H	6.591720	2.742939	-1.659442
H	6.641424	1.047643	-2.135392
H	-7.130258	-0.294822	-2.426590
H	-7.798194	1.102178	-3.262402
H	-6.178486	0.541413	-3.663757

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	1.914613
P2	O3	1.631402
P2	O5	1.583860
P2	O4	1.587010
O3	C15	1.350324
O4	C19	1.445471
O5	C20	1.445871
O6	C18	1.323294
O6	C21	1.440046
O7	C18	1.208680
N8	C11	1.382806
N8	C13	1.336508
N8	N10	1.337721
N9	C14	1.308491
N9	C11	1.337944
N10	C15	1.315626
C11	C16	1.378404
C12	C18	1.479943
C12	C14	1.438181
C12	C13	1.369406
C13	H25	1.079951
C14	C17	1.492767
C15	C16	1.399848
C16	H26	1.076345
C17	H28	1.086975
C17	H29	1.089131
C17	H27	1.089613
C19	H31	1.091243
C19	H30	1.087850
C19	C22	1.508257
C20	C23	1.505452
C20	H33	1.089892
C20	H32	1.091321
C21	H35	1.088105
C21	C24	1.510352
C21	H34	1.090345
C22	H38	1.090593
C22	H36	1.089642
C22	H37	1.090161
C23	H40	1.089893
C23	H41	1.089907
C23	H39	1.090194
C24	H43	1.090398
C24	H44	1.089911
C24	H42	1.089116

Solvation input


CPCM Dielectric	-0.03543856Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.70654028	Eh
Nuclear Repulsion	2431.15923648	Eh
Electronic Energy	-4256.86577676	Eh
One Electron Energy	-7339.15285205	Eh
Two Electron Energy	3082.28707529	Eh
Potential Energy	-3645.41276651	Eh
Kinetic Energy	1819.70622624	Eh
Virial Ratio	2.00329741
Dispersion correction	-0.019625696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.66973	-1.36761	0.30213
y	0.05497	0.29783	0.35280
z	-4.67310	3.64142	-1.03167
μ [Debye]			2.87583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70654028	Eh
Final Single Point Energy	-1825.72616597
CPCM Dielectric	-0.03543856	Eh
Nuclear Repulsion	2431.15923648	Eh
Dispersion correction	-0.019625696	Eh

Report data

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