pyrazophos_CONF85_gas

Title:	pyrazophos_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397732
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_CONF85_gas
S	2.798420	0.514900	-2.058083
P	3.147126	0.009222	-0.249855
O	2.286828	-1.286668	0.289356
O	2.954281	1.084749	0.899830
O	4.594975	-0.528652	0.114326
O	-4.251268	1.607478	-0.221549
O	-5.687949	-0.056999	0.156553
N	-1.020864	-0.644134	0.270125
N	-2.299663	-2.619084	0.554905
N	0.239185	-0.207862	0.198297
C	-1.109971	-2.017119	0.457199
C	-3.344721	-0.488786	0.226201
C	-2.114210	0.108476	0.144445
C	-3.391995	-1.910823	0.451216
C	0.952396	-1.309349	0.322174
C	0.189747	-2.472678	0.492092
C	-4.674171	-2.671534	0.573173
C	-4.558544	0.341468	0.060154
C	2.244744	2.319018	0.723884
C	5.433862	-1.177718	-0.850949
C	-5.332350	2.517757	-0.442148
C	1.512598	2.636767	2.004055
C	6.465986	-0.214340	-1.387343
C	-4.736342	3.849570	-0.830571
H	-1.952587	1.162540	-0.023546
H	0.531925	-3.484095	0.616599
H	-5.285032	-2.579707	-0.323689
H	-4.437465	-3.719223	0.737782
H	-5.282417	-2.307281	1.399740
H	1.549279	2.239785	-0.111973
H	2.974585	3.094104	0.482353
H	4.836622	-1.590719	-1.666870
H	5.901173	-2.009406	-0.323790
H	-5.983457	2.134731	-1.230682
H	-5.934378	2.603256	0.465319
H	2.193649	2.711127	2.851165
H	0.768206	1.872171	2.221833
H	0.999929	3.593649	1.902099
H	7.143495	-0.738610	-2.061899
H	7.059723	0.218160	-0.582543
H	5.991198	0.591658	-1.945460
H	-5.536139	4.567400	-1.010216
H	-4.100187	4.251008	-0.042063
H	-4.146934	3.772625	-1.743751

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	1.909711
P2	O3	1.646266
P2	O5	1.586885
P2	O4	1.586103
O3	C15	1.335028
O4	C19	1.434510
O5	C20	1.434146
O6	C18	1.332875
O6	C21	1.430388
O7	C18	1.201509
N8	N10	1.335371
N8	C13	1.333275
N8	C11	1.388533
N9	C11	1.336890
N9	C14	1.305976
N10	C15	1.318063
C11	C16	1.377686
C12	C13	1.370242
C12	C14	1.440505
C12	C18	1.479953
C13	H25	1.079534
C14	C17	1.495838
C15	C16	1.401371
C16	H26	1.074966
C17	H28	1.086636
C17	H29	1.088970
C17	H27	1.089011
C19	H30	1.090232
C19	H31	1.091679
C19	C22	1.508589
C20	H33	1.089945
C20	H32	1.092242
C20	C23	1.510330
C21	C24	1.509909
C21	H34	1.091987
C21	H35	1.092357
C22	H36	1.089475
C22	H38	1.090343
C22	H37	1.089107
C23	H40	1.089625
C23	H39	1.090368
C23	H41	1.089289
C24	H44	1.089596
C24	H42	1.089600
C24	H43	1.089766

Total SCF energy

	Value	Units
Total Energy	-1825.68995035	Eh
Nuclear Repulsion	2480.75646044	Eh
Electronic Energy	-4306.44641078	Eh
One Electron Energy	-7437.57597805	Eh
Two Electron Energy	3131.12956727	Eh
Potential Energy	-3645.45996387	Eh
Kinetic Energy	1819.77001353	Eh
Virial Ratio	2.00325312
Dispersion correction	-0.019659305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97073	4.75475	-0.21598
y	15.72780	-14.67393	1.05386
z	0.73952	-0.54162	0.19790
μ [Debye]			2.78027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68995035	Eh
Final Single Point Energy	-1825.70960965
Nuclear Repulsion	2480.75646044	Eh
Dispersion correction	-0.019659305	Eh

Report data

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