pyrazophos_CONF193_octanol

Title:	pyrazophos_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397714
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_CONF193_octanol
S	5.079529	-0.271221	-0.573241
P	3.231311	0.176544	-0.364566
O	2.299304	-1.123203	-0.688882
O	2.602974	1.245937	-1.353064
O	2.768024	0.696736	1.065813
O	-4.298456	1.394374	0.619700
O	-5.681388	-0.320560	0.293603
N	-1.018616	-0.665240	-0.233467
N	-2.230490	-2.659706	-0.623170
N	0.222165	-0.166767	-0.232676
C	-1.064251	-2.006849	-0.570593
C	-3.334465	-0.627692	0.001239
C	-2.127796	0.020221	0.049593
C	-3.340545	-2.022322	-0.352924
C	0.961978	-1.200886	-0.569240
C	0.244383	-2.381501	-0.795560
C	-4.589670	-2.836919	-0.439058
C	-4.564138	0.135654	0.311628
C	3.300342	2.444108	-1.754612
C	3.373170	0.252510	2.297964
C	-5.395140	2.262228	0.955625
C	3.406729	3.460844	-0.645301
C	3.001289	-1.165679	2.651475
C	-4.818485	3.616073	1.281905
H	-1.992131	1.062082	0.300343
H	0.620211	-3.349909	-1.078166
H	-5.119080	-2.868040	0.512766
H	-5.281358	-2.439839	-1.181333
H	-4.326929	-3.853886	-0.721281
H	2.711809	2.834023	-2.583169
H	4.285901	2.174388	-2.139846
H	3.004192	0.948857	3.048970
H	4.456218	0.372139	2.230106
H	-6.084765	2.323035	0.111282
H	-5.937921	1.851961	1.809515
H	3.809350	4.386178	-1.059281
H	4.079699	3.139374	0.150085
H	2.432190	3.686084	-0.212042
H	3.426681	-1.890541	1.956801
H	1.920197	-1.302709	2.685046
H	3.396584	-1.393748	3.642279
H	-5.630675	4.294860	1.543191
H	-4.137115	3.570485	2.131830
H	-4.287870	4.044786	0.431284

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	1.913099
P2	O3	1.631919
P2	O5	1.590980
P2	O4	1.586044
O3	C15	1.344913
O4	C19	1.443321
O5	C20	1.442822
O6	C21	1.438309
O6	C18	1.322827
O7	C18	1.206940
N8	C13	1.334264
N8	N10	1.337166
N8	C11	1.384071
N9	C14	1.308248
N9	C11	1.337572
N10	C15	1.315295
C11	C16	1.379673
C12	C13	1.370467
C12	C14	1.438910
C12	C18	1.480248
C13	H25	1.080164
C14	C17	1.493754
C15	C16	1.400005
C16	H26	1.076535
C17	H29	1.087614
C17	H28	1.089531
C17	H27	1.089593
C19	C22	1.508523
C19	H31	1.092008
C19	H30	1.088536
C20	H33	1.091746
C20	C23	1.508153
C20	H32	1.088602
C21	C24	1.507278
C21	H35	1.091814
C21	H34	1.091877
C22	H37	1.090353
C22	H38	1.090033
C22	H36	1.090746
C23	H39	1.090392
C23	H40	1.090259
C23	H41	1.090856
C24	H43	1.090282
C24	H42	1.090264
C24	H44	1.090368

Solvation input


CPCM Dielectric	-0.03098101Eh
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	-1825.71344612	Eh
Nuclear Repulsion	2482.61051319	Eh
Electronic Energy	-4308.32395931	Eh
One Electron Energy	-7441.79175183	Eh
Two Electron Energy	3133.46779252	Eh
Potential Energy	-3645.41189348	Eh
Kinetic Energy	1819.69844736	Eh
Virial Ratio	2.00330549
Dispersion correction	-0.020004552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.98097	9.80380	-1.17717
y	16.58759	-14.32989	2.25770
z	11.44627	-10.18401	1.26226
μ [Debye]			7.22346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71344612	Eh
Final Single Point Energy	-1825.73345067
CPCM Dielectric	-0.03098101	Eh
Nuclear Repulsion	2482.61051319	Eh
Dispersion correction	-0.020004552	Eh

Report data

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