pyrazophos_CONF152_gas

Title:	pyrazophos_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397778
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_CONF152_gas
S	3.266551	1.444529	1.541547
P	3.364609	0.014646	0.279437
O	2.066700	-0.224603	-0.665740
O	3.562526	-1.458383	0.852557
O	4.488140	0.108246	-0.842680
O	-4.894162	0.906438	-1.645170
O	-5.936770	0.030938	0.127213
N	-1.257644	-0.020413	-0.351970
N	-2.087320	-0.977411	1.652237
N	-0.126258	0.218651	-1.016698
C	-1.055570	-0.656081	0.864670
C	-3.558965	-0.038667	0.011354
C	-2.485874	0.284613	-0.775921
C	-3.302965	-0.695937	1.268239
C	0.799365	-0.275820	-0.222929
C	0.307085	-0.833399	0.966204
C	-4.391776	-1.098936	2.211829
C	-4.922592	0.286369	-0.464668
C	4.349964	-1.711811	2.023251
C	4.935318	1.364309	-1.370932
C	-6.140820	1.260811	-2.251516
C	5.828660	-1.490971	1.796498
C	3.904377	2.031247	-2.253736
C	-6.758595	0.101119	-3.003118
H	-2.550884	0.773971	-1.735874
H	0.845256	-1.300333	1.770751
H	-5.081303	-1.806368	1.753343
H	-3.936277	-1.559861	3.084147
H	-4.989607	-0.245906	2.529125
H	4.146478	-2.752394	2.272414
H	3.988578	-1.087909	2.844311
H	5.833100	1.120164	-1.937290
H	5.221794	2.021838	-0.546443
H	-6.828660	1.650037	-1.499710
H	-5.891220	2.072292	-2.934085
H	6.380411	-1.821276	2.676885
H	6.058987	-0.437069	1.642433
H	6.190218	-2.056260	0.938608
H	3.036255	2.361427	-1.684036
H	3.564768	1.364897	-3.045393
H	4.347527	2.912360	-2.718707
H	-7.650370	0.444415	-3.528354
H	-6.070159	-0.301297	-3.745985
H	-7.057825	-0.701675	-2.331632

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	1.909739
P2	O3	1.623320
P2	O5	1.590669
P2	O4	1.592938
O3	C15	1.343444
O4	C19	1.433460
O5	C20	1.434124
O6	C18	1.333746
O6	C21	1.430871
O7	C18	1.201718
N8	C11	1.387487
N8	C13	1.334663
N8	N10	1.333810
N9	C14	1.305555
N9	C11	1.337170
N10	C15	1.315807
C11	C16	1.377890
C12	C14	1.441284
C12	C13	1.369612
C12	C18	1.480447
C13	H25	1.079448
C14	C17	1.496088
C15	C16	1.402594
C16	H26	1.074687
C17	H28	1.086678
C17	H29	1.088916
C17	H27	1.089090
C19	C22	1.512193
C19	H31	1.092700
C19	H30	1.089175
C20	H33	1.092792
C20	C23	1.512279
C20	H32	1.089211
C21	H35	1.089359
C21	C24	1.513749
C21	H34	1.090795
C22	H36	1.090235
C22	H37	1.089723
C22	H38	1.089152
C23	H41	1.090385
C23	H39	1.089593
C23	H40	1.089072
C24	H42	1.090407
C24	H43	1.089832
C24	H44	1.088536

Total SCF energy

	Value	Units
Total Energy	-1825.68975352	Eh
Nuclear Repulsion	2449.32464466	Eh
Electronic Energy	-4275.01439818	Eh
One Electron Energy	-7374.76001615	Eh
Two Electron Energy	3099.74561797	Eh
Potential Energy	-3645.45458542	Eh
Kinetic Energy	1819.76483190	Eh
Virial Ratio	2.00325587
Dispersion correction	-0.020002849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.46972	3.59359	0.12387
y	0.12836	-0.12739	0.00098
z	-6.45447	5.60656	-0.84790
μ [Debye]			2.17808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68975352	Eh
Final Single Point Energy	-1825.70975637
Nuclear Repulsion	2449.32464466	Eh
Dispersion correction	-0.020002849	Eh

Report data

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