Imicyafos_CONF446_gas

Title:	Imicyafos_CONF446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383110
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_CONF446_gas
S	1.901149	0.894972	0.367562
P	1.106762	-0.684399	-0.732796
O	0.744717	-0.056838	-2.150437
O	1.909691	-1.924250	-0.710479
N	-0.445148	-0.995370	-0.131375
N	-2.535951	-0.691219	0.509514
N	-1.180469	1.175487	-0.202509
N	-2.639682	3.127505	0.195205
C	-0.958654	-2.341906	0.070763
C	-2.224879	-2.060725	0.874115
C	-1.428930	-0.060963	0.059016
C	-3.739859	-0.055023	1.007920
C	-3.636727	0.424940	2.447494
C	3.287711	0.063148	1.229210
C	1.721253	0.549575	-3.003835
C	2.947927	-0.348615	2.652398
C	0.991846	1.326834	-4.072473
C	1.870056	-1.415293	2.756220
C	-1.996771	2.177547	0.026736
H	-1.185642	-2.818693	-0.885490
H	-0.245185	-2.964338	0.604201
H	-2.047942	-2.153498	1.951462
H	-3.042921	-2.730038	0.606683
H	-4.006287	0.772339	0.353516
H	-4.540998	-0.790379	0.910090
H	-4.591323	0.843015	2.765325
H	-3.387817	-0.386970	3.131741
H	-2.888407	1.209222	2.550828
H	4.090954	0.800918	1.227303
H	3.618396	-0.786265	0.633507
H	2.350047	-0.229602	-3.441383
H	2.364347	1.212723	-2.418732
H	2.655363	0.533020	3.227329
H	3.871697	-0.717613	3.108153
H	1.738647	-1.730294	3.791188
H	0.908805	-1.037476	2.404845
H	2.123790	-2.294137	2.163200
H	0.358869	0.677269	-4.676211
H	0.369305	2.105414	-3.633171
H	1.714011	1.802777	-4.735873

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	1.832191
S1	P2	2.082367
P2	O4	1.477303
P2	O3	1.592048
P2	N5	1.693173
O3	C15	1.431659
N5	C11	1.370107
N5	C9	1.455234
N6	C11	1.351172
N6	C10	1.450947
N6	C12	1.450017
N7	C11	1.287997
N7	C19	1.312641
N8	C19	1.159369
C9	H21	1.086745
C9	H20	1.092369
C9	C10	1.525701
C10	H23	1.090272
C10	H22	1.095714
C12	H24	1.088006
C12	C13	1.520978
C12	H25	1.091853
C13	H28	1.088926
C13	H26	1.089521
C13	H27	1.090572
C14	H29	1.090645
C14	H30	1.088906
C14	C16	1.520022
C15	H31	1.092679
C15	H32	1.093472
C15	C17	1.509355
C16	H34	1.094177
C16	C18	1.519996
C16	H33	1.092437
C17	H39	1.089372
C17	H40	1.090020
C17	H38	1.089539
C18	H36	1.090969
C18	H35	1.089795
C18	H37	1.090147

Total SCF energy

	Value	Units
Total Energy	-1541.01070159	Eh
Nuclear Repulsion	1936.20862369	Eh
Electronic Energy	-3477.21932528	Eh
One Electron Energy	-5962.62645714	Eh
Two Electron Energy	2485.40713186	Eh
Potential Energy	-3077.02740291	Eh
Kinetic Energy	1536.01670132	Eh
Virial Ratio	2.00325127
Dispersion correction	-0.021030889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11463	1.27478	0.16014
y	-6.51027	4.49193	-2.01833
z	9.22327	-8.76933	0.45393
μ [Debye]			5.27408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01070159	Eh
Final Single Point Energy	-1541.03173248
Nuclear Repulsion	1936.20862369	Eh
Dispersion correction	-0.021030889	Eh

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