pyrazophos_CONF77_gas

Title:	pyrazophos_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397734
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_CONF77_gas
S	2.873580	1.907834	0.863313
P	3.289502	0.116331	0.340818
O	2.287828	-1.031369	0.959870
O	4.670254	-0.502634	0.821046
O	3.340123	-0.242739	-1.201703
O	-5.397551	0.259915	-0.983570
O	-3.829296	0.939800	-2.413563
N	-0.884607	-0.522047	-0.054840
N	-2.447321	-1.593529	1.369472
N	0.425334	-0.336976	-0.227932
C	-1.181018	-1.305474	1.053811
C	-3.160703	-0.278776	-0.499603
C	-1.853424	-0.017836	-0.817620
C	-3.422606	-1.112399	0.644651
C	0.962821	-0.990842	0.781597
C	0.034626	-1.623239	1.619300
C	-4.797775	-1.509575	1.086419
C	-4.146047	0.363117	-1.405252
C	5.235830	-0.184177	2.100425
C	2.973710	0.686535	-2.231073
C	-6.416748	0.879108	-1.776011
C	6.325470	0.850951	1.951870
C	4.159349	1.520847	-2.656208
C	-7.733148	0.678515	-1.064453
H	-1.553836	0.590539	-1.658831
H	0.219760	-2.211719	2.499653
H	-5.360507	-1.989758	0.287159
H	-4.701948	-2.203964	1.916789
H	-5.379627	-0.649418	1.415158
H	5.628508	-1.122310	2.492796
H	4.465211	0.168613	2.790453
H	2.150642	1.316002	-1.890210
H	2.606942	0.069722	-3.050415
H	-6.193547	1.940828	-1.899775
H	-6.432493	0.430464	-2.771662
H	7.093083	0.518027	1.253159
H	6.801298	1.026703	2.917356
H	5.915339	1.796766	1.598725
H	4.494088	2.167175	-1.845324
H	3.877838	2.157766	-3.495389
H	4.993386	0.895304	-2.972780
H	-7.728370	1.137963	-0.076356
H	-8.532452	1.141627	-1.642527
H	-7.973052	-0.378382	-0.951500

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	1.911930
P2	O4	1.587518
P2	O5	1.584571
P2	O3	1.644321
O3	C15	1.337560
O4	C19	1.434609
O5	C20	1.434368
O6	C18	1.324662
O6	C21	1.431826
O7	C18	1.203987
N8	C13	1.332167
N8	C11	1.389505
N8	N10	1.334225
N9	C11	1.336466
N9	C14	1.306917
N10	C15	1.317415
C11	C16	1.377876
C12	C13	1.370475
C12	C14	1.439735
C12	C18	1.484294
C13	H25	1.080513
C14	C17	1.497998
C15	C16	1.401149
C16	H26	1.074991
C17	H28	1.086680
C17	H29	1.089262
C17	H27	1.089064
C19	H30	1.090066
C19	H31	1.092910
C19	C22	1.510256
C20	H32	1.090806
C20	C23	1.510813
C20	H33	1.089173
C21	H34	1.091964
C21	H35	1.092177
C21	C24	1.509788
C22	H36	1.090076
C22	H37	1.090626
C22	H38	1.089718
C23	H39	1.089643
C23	H40	1.090477
C23	H41	1.089559
C24	H43	1.089738
C24	H42	1.089702
C24	H44	1.089653

Total SCF energy

	Value	Units
Total Energy	-1825.68887132	Eh
Nuclear Repulsion	2458.81083405	Eh
Electronic Energy	-4284.49970537	Eh
One Electron Energy	-7393.91189027	Eh
Two Electron Energy	3109.41218490	Eh
Potential Energy	-3645.45596830	Eh
Kinetic Energy	1819.76709698	Eh
Virial Ratio	2.00325414
Dispersion correction	-0.019798143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.68934	7.61462	-1.07472
y	6.03219	-6.20563	-0.17344
z	-4.59119	4.47050	-0.12069
μ [Debye]			2.78402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68887132	Eh
Final Single Point Energy	-1825.70866947
Nuclear Repulsion	2458.81083405	Eh
Dispersion correction	-0.019798143	Eh

Report data

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