pyrazophos_CONF224_gas

Title:	pyrazophos_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397766
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_CONF224_gas
S	3.278881	1.180299	1.641849
P	3.289416	0.004799	0.133465
O	1.953815	-0.004950	-0.789379
O	3.454348	-1.550361	0.419423
O	4.374681	0.265029	-0.997035
O	-5.085016	0.405641	-1.789168
O	-6.040089	-0.274599	0.111981
N	-1.374064	-0.082376	-0.462552
N	-2.111122	-0.830978	1.663521
N	-0.268225	0.164355	-1.167389
C	-1.114516	-0.538225	0.821946
C	-3.664410	-0.219170	-0.054382
C	-2.625599	0.074897	-0.898218
C	-3.348243	-0.687510	1.271139
C	0.698858	-0.140172	-0.328230
C	0.257939	-0.585439	0.927785
C	-4.394243	-1.038529	2.281402
C	-5.053511	-0.041713	-0.533726
C	4.236343	-2.041711	1.515452
C	4.725410	1.596285	-1.406859
C	-6.362554	0.639281	-2.389004
C	5.721311	-1.848613	1.306709
C	6.050984	2.001755	-0.807504
C	-6.940326	1.982871	-1.998183
H	-2.736810	0.432733	-1.910555
H	0.832202	-0.874248	1.789047
H	-3.896450	-1.352185	3.195009
H	-5.045364	-0.193634	2.500950
H	-5.039787	-1.843048	1.931796
H	3.985816	-3.099445	1.580697
H	3.910727	-1.557206	2.439180
H	3.945058	2.307454	-1.125028
H	4.771138	1.569728	-2.495623
H	-6.171580	0.599978	-3.460774
H	-7.050440	-0.169163	-2.137636
H	5.996611	-0.794276	1.326824
H	6.050672	-2.276695	0.361014
H	6.265076	-2.344188	2.111135
H	6.333817	2.988364	-1.175559
H	6.840547	1.301688	-1.080366
H	5.986084	2.053513	0.279086
H	-7.179455	2.026084	-0.937146
H	-6.253400	2.794726	-2.236216
H	-7.862724	2.154884	-2.553728

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	1.912363
P2	O3	1.623443
P2	O5	1.588569
P2	O4	1.589810
O3	C15	1.343823
O4	C19	1.433255
O5	C20	1.436388
O6	C18	1.333136
O6	C21	1.430557
O7	C18	1.201878
N8	C11	1.387479
N8	C13	1.334496
N8	N10	1.334373
N9	C14	1.305762
N9	C11	1.336853
N10	C15	1.316121
C11	C16	1.377339
C12	C18	1.480156
C12	C14	1.440941
C12	C13	1.370278
C13	H25	1.079463
C14	C17	1.495982
C15	C16	1.403654
C16	H26	1.074691
C17	H27	1.086672
C17	H28	1.089040
C17	H29	1.089129
C19	H30	1.088954
C19	H31	1.092723
C19	C22	1.511949
C20	H33	1.090047
C20	H32	1.092767
C20	C23	1.510225
C21	H34	1.089361
C21	C24	1.513868
C21	H35	1.090850
C22	H36	1.089872
C22	H37	1.089069
C22	H38	1.090127
C23	H41	1.089756
C23	H39	1.090347
C23	H40	1.089934
C24	H44	1.090430
C24	H43	1.089787
C24	H42	1.088508

Total SCF energy

	Value	Units
Total Energy	-1825.68931417	Eh
Nuclear Repulsion	2435.50458837	Eh
Electronic Energy	-4261.19390254	Eh
One Electron Energy	-7347.05925596	Eh
Two Electron Energy	3085.86535342	Eh
Potential Energy	-3645.45314208	Eh
Kinetic Energy	1819.76382792	Eh
Virial Ratio	2.00325618
Dispersion correction	-0.019802791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62988	-0.43628	0.19360
y	3.31282	-3.28988	0.02294
z	-1.87518	1.02734	-0.84784
μ [Debye]			2.21126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68931417	Eh
Final Single Point Energy	-1825.70911696
Nuclear Repulsion	2435.50458837	Eh
Dispersion correction	-0.019802791	Eh

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