Imicyafos_CONF12_gas

Title:	Imicyafos_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383136
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_CONF12_gas
S	1.447231	0.351451	1.271897
P	0.872284	-0.856332	-0.331432
O	0.984761	-0.014790	-1.672730
O	1.538533	-2.170973	-0.395295
N	-0.794159	-1.118807	-0.094704
N	-2.948802	-0.693700	0.132742
N	-1.328146	1.095302	0.012230
N	-2.703454	3.131045	0.269770
C	-1.419175	-2.429832	-0.178641
C	-2.827986	-2.127515	0.332565
C	-1.726911	-0.134575	0.023835
C	-4.170584	-0.005023	0.505271
C	-4.284092	0.287177	1.993788
C	3.067752	-0.431279	1.624052
C	1.151859	1.393359	-1.867329
C	4.174245	-0.063809	0.650001
C	2.382823	1.640623	-2.706430
C	4.496499	1.420981	0.609264
C	-2.105415	2.144483	0.155759
H	-1.430637	-2.788755	-1.209589
H	-0.894178	-3.161183	0.430263
H	-2.938125	-2.385938	1.391140
H	-3.595388	-2.662968	-0.227070
H	-4.252550	0.916777	-0.066904
H	-4.995136	-0.640912	0.177906
H	-5.245268	0.754707	2.204868
H	-4.217818	-0.620532	2.594262
H	-3.508450	0.977225	2.322704
H	2.928209	-1.509196	1.674788
H	3.305312	-0.078789	2.630033
H	1.225670	1.905569	-0.907571
H	0.253487	1.759654	-2.364159
H	3.916262	-0.431269	-0.345850
H	5.065787	-0.623078	0.948714
H	4.810690	1.785899	1.588500
H	5.304999	1.626442	-0.092068
H	3.632925	2.011376	0.301876
H	3.286802	1.308643	-2.195476
H	2.324555	1.129397	-3.666760
H	2.481373	2.709124	-2.899840

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	2.088054
S1	C14	1.833785
P2	O3	1.587427
P2	O4	1.475211
P2	N5	1.703516
O3	C15	1.431319
N5	C11	1.361172
N5	C9	1.454812
N6	C11	1.348147
N6	C10	1.452705
N6	C12	1.451139
N7	C11	1.292960
N7	C19	1.313594
N8	C19	1.159290
C9	H20	1.091701
C9	C10	1.528880
C9	H21	1.086858
C10	H22	1.095214
C10	H23	1.090324
C12	C13	1.521167
C12	H24	1.088034
C12	H25	1.091517
C13	H26	1.089495
C13	H28	1.089024
C13	H27	1.090365
C14	H30	1.092100
C14	H29	1.088095
C14	C16	1.519255
C15	H31	1.090386
C15	C17	1.510133
C15	H32	1.089993
C16	H34	1.094010
C16	H33	1.092383
C16	C18	1.519904
C17	H39	1.089487
C17	H40	1.090327
C17	H38	1.090166
C18	H35	1.091231
C18	H37	1.090327
C18	H36	1.089841

Total SCF energy

	Value	Units
Total Energy	-1541.00896266	Eh
Nuclear Repulsion	1928.53662599	Eh
Electronic Energy	-3469.54558865	Eh
One Electron Energy	-5947.16920138	Eh
Two Electron Energy	2477.62361273	Eh
Potential Energy	-3077.02121551	Eh
Kinetic Energy	1536.01225285	Eh
Virial Ratio	2.00325304
Dispersion correction	-0.021425516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.34012	-6.61061	-0.27049
y	2.22830	-3.83605	-1.60775
z	1.26907	-1.05158	0.21749
μ [Debye]			4.18073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00896266	Eh
Final Single Point Energy	-1541.03038817
Nuclear Repulsion	1928.53662599	Eh
Dispersion correction	-0.021425516	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License