pyrazophos_CONF82_octanol

Title:	pyrazophos_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397664
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_CONF82_octanol
S	2.570237	1.992840	1.303954
P	3.085504	0.388494	0.393368
O	2.258002	-0.964046	0.796016
O	4.553882	-0.156906	0.650320
O	2.977390	0.331207	-1.185984
O	-4.312581	0.920749	-1.364445
O	-5.682974	-0.680673	-0.643100
N	-1.044968	-0.728378	0.150266
N	-2.256698	-2.503223	1.140907
N	0.193997	-0.246431	0.011610
C	-1.094303	-1.883301	0.912386
C	-3.351705	-0.808578	-0.148692
C	-2.148894	-0.190945	-0.371475
C	-3.360543	-2.010670	0.641536
C	0.926688	-1.096123	0.697342
C	0.207182	-2.140597	1.289102
C	-4.606793	-2.773819	0.948297
C	-4.575090	-0.209119	-0.728550
C	5.309669	0.129709	1.846730
C	3.090299	1.496526	-2.031729
C	-5.402813	1.628290	-1.979230
C	6.282997	1.253900	1.598624
C	1.732444	1.937314	-2.516170
C	-4.833176	2.861609	-2.630580
H	-2.012961	0.712543	-0.948573
H	0.578054	-2.952285	1.891404
H	-5.335812	-2.162324	1.479842
H	-5.090406	-3.137946	0.042106
H	-4.352091	-3.628490	1.571068
H	5.828190	-0.796366	2.093397
H	4.638942	0.365755	2.674958
H	3.727376	1.194410	-2.862896
H	3.599432	2.305205	-1.503011
H	-5.889303	0.985169	-2.715564
H	-6.141117	1.892125	-1.219071
H	6.961750	1.021395	0.777231
H	6.885193	1.412551	2.494385
H	5.767342	2.187945	1.372875
H	1.857988	2.756498	-3.226193
H	1.108425	2.294869	-1.696584
H	1.207719	1.129146	-3.027743
H	-5.642012	3.420558	-3.101677
H	-4.355415	3.518969	-1.903349
H	-4.107463	2.610724	-3.404803

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	1.915357
P2	O3	1.635925
P2	O4	1.587331
P2	O5	1.584084
O3	C15	1.341483
O4	C19	1.443869
O5	C20	1.444300
O6	C18	1.322828
O6	C21	1.437769
O7	C18	1.207092
N8	N10	1.336612
N8	C11	1.384597
N8	C13	1.334054
N9	C14	1.307843
N9	C11	1.337044
N10	C15	1.314930
C11	C16	1.379123
C12	C18	1.480627
C12	C14	1.438598
C12	C13	1.370349
C13	H25	1.080653
C14	C17	1.493197
C15	C16	1.399569
C16	H26	1.076639
C17	H29	1.087740
C17	H27	1.089924
C17	H28	1.089795
C19	H30	1.089644
C19	H31	1.091583
C19	C22	1.507557
C20	H33	1.092118
C20	H32	1.089945
C20	C23	1.507563
C21	C24	1.506592
C21	H34	1.092000
C21	H35	1.092036
C22	H37	1.090962
C22	H38	1.090552
C22	H36	1.090619
C23	H41	1.090953
C23	H39	1.091309
C23	H40	1.090397
C24	H43	1.090524
C24	H44	1.090424
C24	H42	1.090217

Solvation input


CPCM Dielectric	-0.02896328Eh
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	-1825.71288452	Eh
Nuclear Repulsion	2471.24878415	Eh
Electronic Energy	-4296.96166867	Eh
One Electron Energy	-7419.44552002	Eh
Two Electron Energy	3122.48385135	Eh
Potential Energy	-3645.42302893	Eh
Kinetic Energy	1819.71014441	Eh
Virial Ratio	2.00329873
Dispersion correction	-0.019572771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.01083	3.35939	0.34856
y	13.18783	-12.10132	1.08652
z	-11.08471	9.82332	-1.26138
μ [Debye]			4.32338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71288452	Eh
Final Single Point Energy	-1825.73245729
CPCM Dielectric	-0.02896328	Eh
Nuclear Repulsion	2471.24878415	Eh
Dispersion correction	-0.019572771	Eh

Report data

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