pyrazophos_CONF18_octanol

Title:	pyrazophos_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397718
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_CONF18_octanol
S	3.021544	0.419813	-2.180834
P	3.207602	-0.136378	-0.358232
O	2.284627	-1.401824	0.120095
O	2.967534	0.946530	0.778478
O	4.576345	-0.819396	0.066378
O	-4.148200	1.681107	-0.574526
O	-5.640344	0.137341	0.036492
N	-1.000685	-0.639005	0.060455
N	-2.342136	-2.509717	0.604858
N	0.274576	-0.264185	-0.086822
C	-1.133480	-1.970805	0.413198
C	-3.315376	-0.390498	0.060035
C	-2.065983	0.143784	-0.119541
C	-3.411590	-1.773526	0.444738
C	0.946420	-1.366421	0.168952
C	0.149675	-2.471880	0.488205
C	-4.714292	-2.464780	0.682719
C	-4.497213	0.476611	-0.149616
C	2.324707	2.224093	0.584749
C	5.832180	-0.467926	-0.548977
C	-5.169476	2.673022	-0.780783
C	1.484963	2.532713	1.796376
C	6.289976	0.924239	-0.190606
C	-5.579413	3.341827	0.509984
H	-1.862056	1.166550	-0.401713
H	0.458682	-3.473393	0.734622
H	-4.519498	-3.499663	0.954614
H	-5.278832	-1.995277	1.487949
H	-5.347418	-2.452866	-0.204428
H	1.715685	2.207813	-0.319213
H	3.110200	2.969425	0.448704
H	5.748837	-0.589554	-1.630600
H	6.533568	-1.214467	-0.180872
H	-4.709374	3.392164	-1.456271
H	-6.024086	2.232221	-1.295469
H	0.680704	1.806214	1.919718
H	1.032791	3.517038	1.672221
H	2.080799	2.554204	2.709266
H	6.340966	1.066519	0.889069
H	5.643657	1.693287	-0.616567
H	7.290699	1.080205	-0.595957
H	-6.258363	4.164325	0.281850
H	-6.098264	2.662618	1.185264
H	-4.717279	3.760062	1.030532

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	1.914639
P2	O4	1.588217
P2	O3	1.637691
P2	O5	1.587534
O3	C15	1.339566
O4	C19	1.443234
O5	C20	1.441983
O6	C18	1.324073
O6	C21	1.438556
O7	C18	1.206851
N8	N10	1.337337
N8	C13	1.334173
N8	C11	1.384107
N9	C14	1.308185
N9	C11	1.337165
N10	C15	1.315948
C11	C16	1.379561
C12	C13	1.370652
C12	C14	1.438756
C12	C18	1.480733
C13	H25	1.080397
C14	C17	1.493820
C15	C16	1.399559
C16	H26	1.076678
C17	H27	1.087591
C17	H28	1.089740
C17	H29	1.089963
C19	H31	1.091342
C19	H30	1.090101
C19	C22	1.506140
C20	H33	1.088471
C20	H32	1.091626
C20	C23	1.508685
C21	H34	1.088643
C21	H35	1.090672
C21	C24	1.510440
C22	H38	1.090344
C22	H37	1.090307
C22	H36	1.090801
C23	H39	1.090203
C23	H40	1.091149
C23	H41	1.090908
C24	H44	1.090489
C24	H42	1.090652
C24	H43	1.089282

Solvation input


CPCM Dielectric	-0.02826626Eh
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	-1825.71228901	Eh
Nuclear Repulsion	2485.59960734	Eh
Electronic Energy	-4311.31189635	Eh
One Electron Energy	-7447.80164181	Eh
Two Electron Energy	3136.48974546	Eh
Potential Energy	-3645.42169088	Eh
Kinetic Energy	1819.70940186	Eh
Virial Ratio	2.00329882
Dispersion correction	-0.020391640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.66067	6.61973	-0.04094
y	19.44716	-17.26606	2.18110
z	7.51222	-6.95949	0.55272
μ [Debye]			5.72011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71228901	Eh
Final Single Point Energy	-1825.73268065
CPCM Dielectric	-0.02826626	Eh
Nuclear Repulsion	2485.59960734	Eh
Dispersion correction	-0.020391640	Eh

Report data

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