pyrazophos_CONF281_gas

Title:	pyrazophos_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397748
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_CONF281_gas
S	3.375640	1.442620	-1.087732
P	3.375099	-0.022268	0.141080
O	2.051978	-0.963085	0.148291
O	3.495509	0.324221	1.689150
O	4.483164	-1.144884	-0.045524
O	-5.905081	-0.065865	-0.373857
O	-4.982932	-2.007083	-0.961786
N	-1.269495	-0.664681	-0.107198
N	-2.096962	1.449394	0.575933
N	-0.138503	-1.357674	-0.248744
C	-1.067942	0.618699	0.381804
C	-3.567531	-0.273374	-0.198762
C	-2.495303	-1.105451	-0.389461
C	-3.311509	1.052067	0.304099
C	0.785558	-0.513845	0.158261
C	0.291912	0.734338	0.568728
C	-4.380961	2.071256	0.554475
C	-4.875167	-0.880073	-0.552273
C	4.252387	1.451403	2.150452
C	4.883881	-1.597043	-1.348185
C	-7.207424	-0.564820	-0.695493
C	5.743722	1.264041	1.986292
C	6.222780	-1.006649	-1.719800
C	-8.197739	0.546257	-0.440421
H	-2.581900	-2.115878	-0.762906
H	0.828198	1.595421	0.923704
H	-5.108258	1.726355	1.288252
H	-3.907636	2.975380	0.927750
H	-4.932469	2.312445	-0.353226
H	3.985492	1.551231	3.201578
H	3.917794	2.350718	1.627479
H	4.131285	-1.339984	-2.096954
H	4.930369	-2.683870	-1.284703
H	-7.233176	-0.884691	-1.739305
H	-7.428944	-1.439973	-0.080897
H	6.034828	1.252995	0.936008
H	6.084643	0.340652	2.452375
H	6.264612	2.096046	2.460823
H	6.980485	-1.243811	-0.973886
H	6.155100	0.075641	-1.821513
H	6.552285	-1.415253	-2.675218
H	-9.203116	0.197729	-0.675426
H	-8.189689	0.860326	0.602985
H	-7.993691	1.417027	-1.062915

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	1.912035
P2	O5	1.588363
P2	O3	1.623526
P2	O4	1.590935
O3	C15	1.343777
O4	C19	1.433947
O5	C20	1.435948
O6	C21	1.431259
O6	C18	1.324949
O7	C18	1.203938
N8	C13	1.332875
N8	N10	1.333948
N8	C11	1.388096
N9	C14	1.306479
N9	C11	1.336646
N10	C15	1.315899
C11	C16	1.377503
C12	C13	1.370544
C12	C18	1.484239
C12	C14	1.440559
C13	H25	1.080705
C14	C17	1.498386
C15	C16	1.403613
C16	H26	1.074744
C17	H28	1.086651
C17	H27	1.089195
C17	H29	1.089153
C19	C22	1.511996
C19	H30	1.089066
C19	H31	1.092804
C20	H33	1.089672
C20	H32	1.092307
C20	C23	1.509739
C21	H34	1.092028
C21	H35	1.092104
C21	C24	1.510059
C22	H37	1.089086
C22	H38	1.090293
C22	H36	1.089936
C23	H40	1.089164
C23	H39	1.089381
C23	H41	1.090117
C24	H42	1.089716
C24	H44	1.089667
C24	H43	1.089679

Total SCF energy

	Value	Units
Total Energy	-1825.68822120	Eh
Nuclear Repulsion	2428.03367410	Eh
Electronic Energy	-4253.72189530	Eh
One Electron Energy	-7332.09730522	Eh
Two Electron Energy	3078.37540992	Eh
Potential Energy	-3645.45189970	Eh
Kinetic Energy	1819.76367850	Eh
Virial Ratio	2.00325567
Dispersion correction	-0.019983868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.52735	3.10521	-0.42214
y	6.82975	-6.36561	0.46414
z	1.23698	-0.83601	0.40097
μ [Debye]			1.89258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.6882212	Eh
Final Single Point Energy	-1825.70820506
Nuclear Repulsion	2428.0336741	Eh
Dispersion correction	-0.019983868	Eh

Report data

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