pyrazophos_CONF253_gas

Title:	pyrazophos_CONF253_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397756
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_CONF253_gas
S	4.789700	1.651814	0.345021
P	3.376464	0.378374	0.461265
O	1.965799	1.063053	0.873431
O	3.498681	-0.761654	1.569463
O	3.035811	-0.475217	-0.845262
O	-4.846226	0.984104	-1.253219
O	-5.799096	-0.756006	-0.226039
N	-1.246607	0.304229	0.287270
N	-1.942260	-1.718785	1.308862
N	-0.182266	1.092412	0.126807
C	-0.981161	-0.826615	1.046649
C	-3.467940	-0.359872	0.056884
C	-2.466857	0.537659	-0.202046
C	-3.148567	-1.520248	0.850710
C	0.762033	0.464143	0.795419
C	0.350102	-0.736562	1.390980
C	-4.156953	-2.568456	1.200661
C	-4.825820	-0.095027	-0.471172
C	4.771631	-1.260540	2.001275
C	3.237523	0.039834	-2.169211
C	-6.101433	1.387012	-1.811858
C	5.479010	-2.069814	0.937957
C	2.225222	1.095342	-2.553008
C	-6.461201	0.597881	-3.052105
H	-2.584616	1.442750	-0.778697
H	0.922341	-1.423089	1.987355
H	-3.657468	-3.348193	1.769330
H	-4.971743	-2.158894	1.795856
H	-4.611766	-3.007381	0.313912
H	4.546335	-1.874260	2.872523
H	5.392992	-0.423229	2.327122
H	3.156587	-0.831391	-2.818193
H	4.254093	0.431938	-2.251513
H	-6.888215	1.311989	-1.059637
H	-5.964560	2.440473	-2.053847
H	5.788879	-1.446396	0.099301
H	4.849257	-2.875163	0.561879
H	6.378416	-2.514596	1.364721
H	2.343970	2.004204	-1.963611
H	1.203725	0.738973	-2.429342
H	2.367885	1.361692	-3.600883
H	-6.649409	-0.449560	-2.824847
H	-7.370188	1.011249	-3.490134
H	-5.673882	0.658951	-3.803105

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	1.905885
P2	O3	1.621309
P2	O5	1.597396
P2	O4	1.594586
O3	C15	1.346786
O4	C19	1.433789
O5	C20	1.434854
O6	C21	1.431767
O6	C18	1.332868
O7	C18	1.201769
N8	C13	1.335264
N8	N10	1.334092
N8	C11	1.387777
N9	C14	1.305564
N9	C11	1.337324
N10	C15	1.316611
C11	C16	1.378018
C12	C14	1.441746
C12	C18	1.480819
C12	C13	1.369224
C13	H25	1.079622
C14	C17	1.496011
C15	C16	1.402167
C16	H26	1.074449
C17	H27	1.086674
C17	H28	1.088982
C17	H29	1.088960
C19	H31	1.092408
C19	H30	1.089258
C19	C22	1.511937
C20	H33	1.092673
C20	C23	1.512002
C20	H32	1.089386
C21	H35	1.089529
C21	C24	1.513398
C21	H34	1.091096
C22	H38	1.090362
C22	H37	1.089317
C22	H36	1.089960
C23	H39	1.089734
C23	H41	1.090567
C23	H40	1.088921
C24	H43	1.090413
C24	H44	1.089771
C24	H42	1.088210

Total SCF energy

	Value	Units
Total Energy	-1825.68779536	Eh
Nuclear Repulsion	2470.45833442	Eh
Electronic Energy	-4296.14612979	Eh
One Electron Energy	-7416.80686803	Eh
Two Electron Energy	3120.66073825	Eh
Potential Energy	-3645.44648025	Eh
Kinetic Energy	1819.75868489	Eh
Virial Ratio	2.00325819
Dispersion correction	-0.020632020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.53634	8.81032	-0.72601
y	-8.21532	7.67187	-0.54345
z	-14.17732	13.14755	-1.02978
μ [Debye]			3.48780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68779536	Eh
Final Single Point Energy	-1825.70842738
Nuclear Repulsion	2470.45833442	Eh
Dispersion correction	-0.020632020	Eh

Report data

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