Imicyafos_CONF61_octanol

Title:	Imicyafos_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383023
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF61_octanol
S	1.736519	1.063073	0.197268
P	0.861716	-0.511390	-0.849737
O	0.333062	0.080802	-2.221272
O	1.721783	-1.713204	-0.966718
N	-0.573374	-0.961309	-0.066488
N	-2.435259	-0.693996	1.084733
N	-1.447499	1.154081	-0.107318
N	-2.941937	3.065146	0.298071
C	-0.730811	-2.224064	0.652687
C	-2.180581	-2.128241	1.113884
C	-1.544509	-0.077372	0.305532
C	-3.718063	-0.169239	1.516829
C	-4.801657	-0.258311	0.456803
C	3.196531	0.216876	0.908715
C	0.526990	1.399471	-2.764495
C	2.875613	-0.617606	2.134284
C	1.833015	1.513225	-3.507922
C	4.138333	-1.204925	2.746145
C	-2.280905	2.121914	0.145249
H	-0.559182	-3.077502	0.003091
H	-0.040908	-2.276726	1.497405
H	-2.323481	-2.522789	2.118390
H	-2.858705	-2.651699	0.435053
H	-4.004533	-0.746256	2.396725
H	-3.592948	0.856115	1.859526
H	-4.564476	0.344885	-0.419733
H	-4.962053	-1.286392	0.130314
H	-5.742643	0.109159	0.866830
H	3.864926	1.041100	1.167014
H	3.690725	-0.364622	0.131996
H	0.453786	2.147464	-1.974612
H	-0.318243	1.554208	-3.433850
H	2.189724	-1.423672	1.863958
H	2.358261	0.002217	2.869989
H	4.834397	-0.422185	3.053427
H	3.902144	-1.799243	3.629455
H	4.659711	-1.854982	2.041467
H	1.900630	2.506043	-3.954964
H	2.689957	1.388965	-2.845009
H	1.903733	0.779660	-4.311191

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	C14	1.831350
S1	P2	2.083371
P2	O3	1.584700
P2	O4	1.482483
P2	N5	1.695697
O3	C15	1.439301
N5	C9	1.461694
N5	C11	1.364861
N6	C10	1.456973
N6	C11	1.334472
N6	C12	1.451779
N7	C19	1.301943
N7	C11	1.302433
N8	C19	1.161897
C9	H20	1.086180
C9	C10	1.524375
C9	H21	1.091919
C10	H22	1.088633
C10	H23	1.093011
C12	C13	1.518475
C12	H25	1.088322
C12	H24	1.090519
C13	H28	1.090234
C13	H26	1.090145
C13	H27	1.090538
C14	H29	1.092161
C14	H30	1.088880
C14	C16	1.517026
C15	H31	1.090306
C15	C17	1.507092
C15	H32	1.089219
C16	H34	1.092289
C16	C18	1.521111
C16	H33	1.092365
C17	H40	1.090119
C17	H38	1.090920
C17	H39	1.090525
C18	H37	1.091320
C18	H35	1.091609
C18	H36	1.090521

Solvation input


CPCM Dielectric	-0.04028283Eh
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	-1541.04484044	Eh
Nuclear Repulsion	1920.21772119	Eh
Electronic Energy	-3461.26256164	Eh
One Electron Energy	-5930.61782055	Eh
Two Electron Energy	2469.35525891	Eh
Potential Energy	-3077.00890986	Eh
Kinetic Energy	1535.96406942	Eh
Virial Ratio	2.00330787
Dispersion correction	-0.020439868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.49551	-3.42731	0.06819
y	-6.99771	4.47785	-2.51986
z	7.54320	-6.20288	1.34032
μ [Debye]			7.25673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04484044	Eh
Final Single Point Energy	-1541.06528031
CPCM Dielectric	-0.04028283	Eh
Nuclear Repulsion	1920.21772119	Eh
Dispersion correction	-0.020439868	Eh

Report data

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