pyrazophos_CONF267_water

Title:	pyrazophos_CONF267_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397638
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_water
S	3.230385	0.577896	2.007995
P	3.247286	0.045118	0.168175
O	1.895822	0.385911	-0.682915
O	3.385196	-1.501455	-0.158459
O	4.329405	0.701258	-0.783444
O	-5.186472	1.038925	-1.187104
O	-6.066206	-0.405645	0.261661
N	-1.423594	0.108594	-0.323342
N	-2.074646	-1.519123	1.271477
N	-0.340994	0.665772	-0.875933
C	-1.114984	-0.866283	0.607335
C	-3.694886	-0.240202	0.058473
C	-2.692329	0.418367	-0.604171
C	-3.329244	-1.234409	1.030959
C	0.654475	0.031003	-0.293815
C	0.261329	-0.938666	0.637380
C	-4.331966	-1.998334	1.830127
C	-5.099887	0.102274	-0.257833
C	4.185953	-2.396265	0.644557
C	4.790242	2.066874	-0.658709
C	-6.494884	1.479149	-1.594829
C	5.665465	-2.144431	0.492984
C	6.291680	2.086151	-0.769013
C	-6.309095	2.536802	-2.652050
H	-2.844024	1.184771	-1.349647
H	0.863373	-1.592682	1.244058
H	-4.993318	-2.585166	1.193840
H	-3.810254	-2.674886	2.502092
H	-4.958629	-1.335364	2.425567
H	3.920934	-3.390031	0.290214
H	3.875176	-2.315203	1.687546
H	4.466908	2.483832	0.296543
H	4.321111	2.641915	-1.456646
H	-7.059973	0.630924	-1.984956
H	-7.030017	1.878467	-0.731566
H	5.974056	-2.178197	-0.551541
H	6.208251	-2.924314	1.027232
H	5.967634	-1.186713	0.917984
H	6.639439	3.116994	-0.702962
H	6.631828	1.678914	-1.720994
H	6.755908	1.522327	0.040268
H	-7.288145	2.888243	-2.976441
H	-5.756716	3.395673	-2.270901
H	-5.789097	2.146080	-3.526679

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	1.915483
P2	O3	1.633080
P2	O5	1.583376
P2	O4	1.586694
O3	C15	1.348444
O4	C19	1.444552
O5	C20	1.446664
O6	C21	1.439437
O6	C18	1.322254
O7	C18	1.208978
N8	C13	1.335857
N8	C11	1.382673
N8	N10	1.337096
N9	C14	1.308788
N9	C11	1.337249
N10	C15	1.316340
C11	C16	1.378543
C12	C13	1.370376
C12	C14	1.438009
C12	C18	1.480327
C13	H25	1.079871
C14	C17	1.492549
C15	C16	1.400695
C16	H26	1.076221
C17	H28	1.086942
C17	H29	1.089396
C17	H27	1.089321
C19	H31	1.091320
C19	H30	1.087826
C19	C22	1.508426
C20	H32	1.091286
C20	C23	1.505608
C20	H33	1.089706
C21	H35	1.091350
C21	C24	1.506939
C21	H34	1.091334
C22	H36	1.089679
C22	H38	1.090484
C22	H37	1.090071
C23	H39	1.089925
C23	H40	1.089867
C23	H41	1.090110
C24	H43	1.089980
C24	H44	1.089971
C24	H42	1.089623

Solvation input


CPCM Dielectric	-0.03540434Eh
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	-1825.70707431	Eh
Nuclear Repulsion	2426.14256730	Eh
Electronic Energy	-4251.84964161	Eh
One Electron Energy	-7329.01069030	Eh
Two Electron Energy	3077.16104870	Eh
Potential Energy	-3645.40840892	Eh
Kinetic Energy	1819.70133461	Eh
Virial Ratio	2.00330040
Dispersion correction	-0.019351167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89345	-2.55809	0.33536
y	2.96365	-2.51396	0.44969
z	-5.81940	4.63347	-1.18592
μ [Debye]			3.33460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70707431	Eh
Final Single Point Energy	-1825.72642547
CPCM Dielectric	-0.03540434	Eh
Nuclear Repulsion	2426.1425673	Eh
Dispersion correction	-0.019351167	Eh

Report data

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