pyrazophos_CONF247_gas

Title:	pyrazophos_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397760
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_CONF247_gas
S	2.996362	1.441654	1.390453
P	3.237482	0.016895	0.140080
O	1.947777	-0.358313	-0.776337
O	3.612536	-1.415142	0.725321
O	4.321220	0.206955	-1.007099
O	-5.065226	0.667880	-1.505355
O	-6.024268	-0.135372	0.341615
N	-1.370097	-0.203703	-0.348839
N	-2.106119	-1.122309	1.709471
N	-0.268714	0.039287	-1.061743
C	-1.111620	-0.813914	0.870139
C	-3.652886	-0.224541	0.115778
C	-2.617465	0.085430	-0.725107
C	-3.338458	-0.850151	1.375508
C	0.693356	-0.427948	-0.296218
C	0.255570	-0.974833	0.918903
C	-4.382217	-1.225895	2.379153
C	-5.036580	0.091843	-0.303854
C	4.375810	-1.560346	1.930955
C	4.404878	1.439333	-1.742380
C	-6.343197	1.032947	-2.033443
C	5.826932	-1.177191	1.751862
C	5.585569	2.257340	-1.277054
C	-6.113430	1.691346	-3.372680
H	-2.726993	0.555704	-1.690572
H	0.832083	-1.417213	1.710872
H	-4.960650	-0.362218	2.703818
H	-5.096114	-1.940838	1.972704
H	-3.886836	-1.666918	3.239985
H	4.279673	-2.612981	2.193752
H	3.915464	-0.967442	2.724903
H	3.480215	2.013493	-1.644838
H	4.505634	1.153595	-2.789281
H	-6.969077	0.143405	-2.133616
H	-6.848996	1.711437	-1.343077
H	6.376004	-1.410841	2.664401
H	5.939719	-0.109229	1.565949
H	6.286335	-1.725100	0.930291
H	5.675865	3.152398	-1.893115
H	6.515324	1.695515	-1.362956
H	5.458176	2.571453	-0.241778
H	-5.505219	2.590531	-3.278164
H	-5.623658	1.016204	-4.073881
H	-7.071170	1.981506	-3.803756

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	1.910892
P2	O5	1.589538
P2	O3	1.626020
P2	O4	1.591824
O3	C15	1.344967
O4	C19	1.434303
O5	C20	1.437495
O6	C21	1.430161
O6	C18	1.332758
O7	C18	1.201576
N8	C13	1.334579
N8	N10	1.334287
N8	C11	1.387471
N9	C14	1.305473
N9	C11	1.337391
N10	C15	1.315263
C11	C16	1.377491
C12	C13	1.369404
C12	C14	1.441240
C12	C18	1.480135
C13	H25	1.079480
C14	C17	1.495968
C15	C16	1.402590
C16	H26	1.074841
C17	H29	1.086708
C17	H27	1.089004
C17	H28	1.089033
C19	C22	1.511502
C19	H31	1.092615
C19	H30	1.089195
C20	C23	1.509866
C20	H33	1.089862
C20	H32	1.092784
C21	H35	1.092148
C21	C24	1.509913
C21	H34	1.092266
C22	H37	1.089875
C22	H36	1.090321
C22	H38	1.089144
C23	H41	1.089354
C23	H39	1.090327
C23	H40	1.089711
C24	H42	1.089673
C24	H43	1.089668
C24	H44	1.089626

Total SCF energy

	Value	Units
Total Energy	-1825.68976446	Eh
Nuclear Repulsion	2438.93462960	Eh
Electronic Energy	-4264.62439407	Eh
One Electron Energy	-7353.93482660	Eh
Two Electron Energy	3089.31043253	Eh
Potential Energy	-3645.45449503	Eh
Kinetic Energy	1819.76473057	Eh
Virial Ratio	2.00325593
Dispersion correction	-0.019634529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67835	-1.51751	0.16084
y	5.38472	-5.21422	0.17051
z	-4.85114	4.00575	-0.84539
μ [Debye]			2.22988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68976446	Eh
Final Single Point Energy	-1825.70939899
Nuclear Repulsion	2438.9346296	Eh
Dispersion correction	-0.019634529	Eh

Report data

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