pyrazophos_CONF269_water

Title:	pyrazophos_CONF269_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397637
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_CONF269_water
S	3.098868	1.062012	1.747029
P	3.232692	0.043485	0.131733
O	1.906219	0.061213	-0.818229
O	3.457677	-1.522774	0.256330
O	4.324781	0.460655	-0.935735
O	-5.165693	0.883279	-1.325208
O	-6.059611	-0.429987	0.236484
N	-1.415809	-0.031287	-0.380014
N	-2.085058	-1.270118	1.527442
N	-0.326890	0.368250	-1.046101
C	-1.118689	-0.797570	0.732039
C	-3.688708	-0.239358	0.078229
C	-2.680031	0.244048	-0.712341
C	-3.335227	-1.014356	1.237048
C	0.658898	-0.160004	-0.353189
C	0.255325	-0.901440	0.764076
C	-4.347486	-1.560941	2.188198
C	-5.088873	0.046268	-0.304621
C	4.238406	-2.111345	1.321149
C	4.749885	1.822250	-1.171029
C	-6.470153	1.222224	-1.831476
C	5.712808	-1.825700	1.183525
C	6.250485	1.843985	-1.291227
C	-6.278000	2.155645	-2.998255
H	-2.822033	0.838453	-1.602674
H	0.851374	-1.429937	1.487791
H	-3.833557	-2.044366	3.015092
H	-4.988272	-0.776864	2.589582
H	-4.993548	-2.295512	1.708716
H	4.037881	-3.178009	1.247081
H	3.854619	-1.760850	2.280772
H	4.416143	2.463592	-0.353715
H	4.267655	2.160680	-2.087812
H	-6.989425	0.313109	-2.139462
H	-7.053380	1.698162	-1.041359
H	5.945660	-0.771247	1.336487
H	6.092442	-2.131410	0.208957
H	6.250176	-2.391938	1.944500
H	6.599280	1.205223	-2.102572
H	6.727616	1.526112	-0.363979
H	6.575646	2.862034	-1.505214
H	-5.769141	3.073059	-2.702560
H	-5.712770	1.685323	-3.802788
H	-7.255095	2.430262	-3.394717

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	1.914285
P2	O5	1.583091
P2	O3	1.631647
P2	O4	1.587233
O3	C15	1.349448
O4	C19	1.445612
O5	C20	1.445689
O6	C21	1.439725
O6	C18	1.322152
O7	C18	1.209109
N8	C13	1.335855
N8	C11	1.382799
N8	N10	1.337552
N9	C14	1.308688
N9	C11	1.337848
N10	C15	1.315659
C11	C16	1.378307
C12	C13	1.369712
C12	C14	1.438205
C12	C18	1.479398
C13	H25	1.079896
C14	C17	1.492685
C15	C16	1.400314
C16	H26	1.076265
C17	H27	1.087003
C17	H28	1.089262
C17	H29	1.089446
C19	H31	1.091337
C19	H30	1.087873
C19	C22	1.508110
C20	C23	1.505563
C20	H33	1.089758
C20	H32	1.091195
C21	H35	1.091309
C21	C24	1.506509
C21	H34	1.091324
C22	H37	1.089662
C22	H36	1.090637
C22	H38	1.090171
C23	H41	1.089928
C23	H39	1.089934
C23	H40	1.090177
C24	H42	1.089964
C24	H43	1.089936
C24	H44	1.089638

Solvation input


CPCM Dielectric	-0.03580938Eh
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	-1825.70720892	Eh
Nuclear Repulsion	2427.98161378	Eh
Electronic Energy	-4253.68882270	Eh
One Electron Energy	-7332.70538574	Eh
Two Electron Energy	3079.01656304	Eh
Potential Energy	-3645.41808295	Eh
Kinetic Energy	1819.71087403	Eh
Virial Ratio	2.00329521
Dispersion correction	-0.019363901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.09801	-2.73767	0.36035
y	3.09472	-2.74677	0.34795
z	-5.20091	4.10992	-1.09099
μ [Debye]			3.05139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70720892	Eh
Final Single Point Energy	-1825.72657282
CPCM Dielectric	-0.03580938	Eh
Nuclear Repulsion	2427.98161378	Eh
Dispersion correction	-0.019363901	Eh

Report data

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