pyrazophos_CONF265_water

Title:	pyrazophos_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397639
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_water
S	3.587743	1.282787	-1.218697
P	3.562507	-0.073783	0.131112
O	2.236728	-1.022132	0.161011
O	3.591427	0.374419	1.651221
O	4.690344	-1.187685	0.070195
O	-5.701387	-0.003143	-0.390635
O	-4.817775	-1.958974	-0.980091
N	-1.082277	-0.673249	-0.120830
N	-1.885993	1.423827	0.633696
N	0.045726	-1.374298	-0.277314
C	-0.869072	0.584184	0.413075
C	-3.374389	-0.253700	-0.200570
C	-2.313551	-1.091984	-0.419591
C	-3.108227	1.050659	0.346175
C	0.972323	-0.553736	0.169713
C	0.491029	0.681997	0.618922
C	-4.166465	2.065460	0.632861
C	-4.693681	-0.827171	-0.563514
C	4.464188	1.430693	2.121106
C	5.296099	-1.621609	-1.168247
C	-7.030151	-0.462506	-0.705058
C	3.680107	2.693983	2.359272
C	4.362825	-2.460340	-2.003091
C	-7.980375	0.670779	-0.416867
H	-2.404022	-2.089054	-0.826087
H	1.028606	1.517910	1.032140
H	-3.697765	2.955626	1.044434
H	-4.710456	2.349765	-0.267022
H	-4.895613	1.698000	1.353984
H	5.276484	1.599646	1.411989
H	4.904020	1.055502	3.043590
H	6.167240	-2.195319	-0.858778
H	5.645128	-0.747728	-1.720823
H	-7.073747	-0.754496	-1.755518
H	-7.265031	-1.336794	-0.095930
H	3.267183	3.089958	1.431885
H	4.344408	3.448924	2.780887
H	2.867236	2.532043	3.066906
H	3.517751	-1.884084	-2.380866
H	3.983607	-3.316314	-1.445467
H	4.911834	-2.838920	-2.865532
H	-8.995404	0.347766	-0.646390
H	-7.953440	0.962565	0.633001
H	-7.763278	1.546039	-1.029026

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	1.913871
P2	O4	1.585072
P2	O5	1.586350
P2	O3	1.630322
O3	C15	1.348403
O4	C19	1.448523
O5	C20	1.445326
O6	C21	1.440656
O6	C18	1.313157
O7	C18	1.212400
N8	C13	1.334404
N8	N10	1.337291
N8	C11	1.382624
N9	C14	1.309877
N9	C11	1.337087
N10	C15	1.315955
C11	C16	1.379063
C12	C13	1.369696
C12	C18	1.483620
C12	C14	1.439140
C13	H25	1.080543
C14	C17	1.493947
C15	C16	1.400167
C16	H26	1.076331
C17	H27	1.086953
C17	H29	1.089359
C17	H28	1.089286
C19	H31	1.088668
C19	C22	1.505791
C19	H30	1.091429
C20	H32	1.088026
C20	C23	1.507128
C20	H33	1.091251
C21	H34	1.091158
C21	H35	1.091139
C21	C24	1.506756
C22	H37	1.090409
C22	H38	1.089830
C22	H36	1.089655
C23	H41	1.090201
C23	H39	1.090383
C23	H40	1.089698
C24	H42	1.089634
C24	H44	1.089931
C24	H43	1.089994

Solvation input


CPCM Dielectric	-0.03627662Eh
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	-1825.70596672	Eh
Nuclear Repulsion	2443.74004221	Eh
Electronic Energy	-4269.44600893	Eh
One Electron Energy	-7364.36795995	Eh
Two Electron Energy	3094.92195101	Eh
Potential Energy	-3645.41796597	Eh
Kinetic Energy	1819.71199924	Eh
Virial Ratio	2.00329391
Dispersion correction	-0.020199286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.79916	11.02232	-0.77684
y	7.40709	-6.54104	0.86605
z	2.07081	-1.34631	0.72450
μ [Debye]			3.48367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70596672	Eh
Final Single Point Energy	-1825.72616601
CPCM Dielectric	-0.03627662	Eh
Nuclear Repulsion	2443.74004221	Eh
Dispersion correction	-0.020199286	Eh

Report data

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