pyrazophos_CONF262_octanol

Title:	pyrazophos_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397693
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_CONF262_octanol
S	3.010303	0.644535	2.483833
P	3.259716	0.344584	0.612879
O	2.334458	-0.854722	-0.018838
O	4.679547	-0.140522	0.095004
O	2.943399	1.616646	-0.275654
O	-4.396683	0.747242	-1.897684
O	-5.689709	-0.063538	-0.270451
N	-1.005479	-0.456274	-0.196940
N	-2.161877	-1.780450	1.389453
N	0.224478	-0.152189	-0.618795
C	-1.012077	-1.364314	0.848032
C	-3.333826	-0.403933	-0.179607
C	-2.145774	0.012867	-0.716020
C	-3.296536	-1.331399	0.920918
C	0.997341	-0.875401	0.165081
C	0.313932	-1.651462	1.103082
C	-4.526002	-1.852557	1.589646
C	-4.600094	0.101687	-0.761036
C	5.555915	-0.986424	0.871085
C	3.129067	1.652355	-1.712923
C	-5.531334	1.288082	-2.598335
C	5.062577	-2.408143	0.970870
C	2.149667	2.637159	-2.292923
C	-5.983830	2.611931	-2.031025
H	-2.045377	0.706674	-1.538311
H	0.724042	-2.311689	1.847941
H	-5.184438	-2.363570	0.887113
H	-4.232855	-2.557279	2.364622
H	-5.104574	-1.052487	2.050077
H	5.693796	-0.545540	1.860128
H	6.509425	-0.941627	0.348549
H	2.975930	0.662580	-2.145928
H	4.157714	1.954777	-1.910814
H	-5.179148	1.410560	-3.621219
H	-6.342816	0.558931	-2.611369
H	4.155040	-2.491283	1.569418
H	5.830457	-3.009301	1.459303
H	4.876817	-2.841010	-0.011962
H	2.286714	3.635338	-1.877067
H	1.120473	2.323761	-2.121718
H	2.307383	2.699698	-3.369855
H	-6.779237	3.010228	-2.662742
H	-6.380510	2.519601	-1.020690
H	-5.172569	3.340459	-2.022787

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	1.911190
P2	O4	1.587275
P2	O5	1.583568
P2	O3	1.641190
O3	C15	1.349865
O4	C19	1.444255
O5	C20	1.449652
O6	C18	1.322908
O6	C21	1.439046
O7	C18	1.206331
N8	C13	1.337838
N8	C11	1.384394
N8	N10	1.335374
N9	C14	1.307143
N9	C11	1.337291
N10	C15	1.317124
C11	C16	1.380509
C12	C13	1.368550
C12	C14	1.439701
C12	C18	1.482277
C13	H25	1.080560
C14	C17	1.493449
C15	C16	1.396125
C16	H26	1.076524
C17	H27	1.090057
C17	H28	1.087730
C17	H29	1.089428
C19	C22	1.508186
C19	H31	1.088224
C19	H30	1.091602
C20	H33	1.090291
C20	H32	1.091146
C20	C23	1.505146
C21	C24	1.509692
C21	H34	1.088727
C21	H35	1.091024
C22	H36	1.090319
C22	H37	1.090687
C22	H38	1.089880
C23	H39	1.089991
C23	H41	1.090215
C23	H40	1.089390
C24	H44	1.090397
C24	H42	1.091045
C24	H43	1.089338

Solvation input


CPCM Dielectric	-0.03018938Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.71354756	Eh
Nuclear Repulsion	2472.79736718	Eh
Electronic Energy	-4298.51091474	Eh
One Electron Energy	-7422.39954475	Eh
Two Electron Energy	3123.88863001	Eh
Potential Energy	-3645.41098913	Eh
Kinetic Energy	1819.69744157	Eh
Virial Ratio	2.00330610
Dispersion correction	-0.020327728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.94280	7.96396	0.02116
y	4.45081	-4.40594	0.04488
z	-12.89522	10.25776	-2.63746
μ [Debye]			6.70508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71354756	Eh
Final Single Point Energy	-1825.73387529
CPCM Dielectric	-0.03018938	Eh
Nuclear Repulsion	2472.79736718	Eh
Dispersion correction	-0.020327728	Eh

Report data

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