Imicyafos_CONF622_gas

Title:	Imicyafos_CONF622_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383087
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_CONF622_gas
S	2.207944	0.965281	0.428665
P	1.258574	-0.291092	-0.914876
O	0.969296	0.742870	-2.081730
O	1.975669	-1.545841	-1.221744
N	-0.282960	-0.726675	-0.301275
N	-2.111270	-0.557104	0.940657
N	-1.022152	1.414271	0.076155
N	-2.494475	3.234771	0.863932
C	-0.539667	-2.080713	0.175715
C	-1.985746	-1.970093	0.641429
C	-1.182242	0.148750	0.258515
C	-3.353828	-0.039909	1.483191
C	-4.444198	0.165074	0.442280
C	3.426555	-0.201808	1.136308
C	-0.061700	0.585517	-3.061174
C	2.858616	-1.221192	2.110075
C	0.089112	-0.666497	-3.897682
C	2.087925	-0.617662	3.273033
C	-1.832764	2.346093	0.524204
H	-0.398827	-2.815361	-0.612099
H	0.122966	-2.338227	1.005748
H	-2.185527	-2.575514	1.525838
H	-2.688460	-2.273198	-0.142856
H	-3.680672	-0.757166	2.238345
H	-3.158946	0.890377	2.012083
H	-4.670785	-0.753951	-0.099377
H	-5.360929	0.494990	0.929953
H	-4.165971	0.933953	-0.276980
H	4.134478	0.457541	1.643142
H	3.957332	-0.689029	0.320785
H	0.014883	1.474342	-3.685668
H	-1.036203	0.619629	-2.570092
H	3.702204	-1.804375	2.491107
H	2.236686	-1.931906	1.561869
H	1.762723	-1.391745	3.968120
H	2.702678	0.088334	3.833450
H	1.202654	-0.079435	2.933666
H	1.074193	-0.720615	-4.358588
H	-0.058713	-1.574610	-3.313932
H	-0.657028	-0.657716	-4.692939

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	1.829718
S1	P2	2.069995
P2	O3	1.585657
P2	O4	1.477426
P2	N5	1.715391
O3	C15	1.430742
N5	C9	1.458368
N5	C11	1.374206
N6	C12	1.451132
N6	C10	1.449769
N6	C11	1.351533
N7	C11	1.288576
N7	C19	1.313823
N8	C19	1.158890
C9	C10	1.523244
C9	H20	1.086368
C9	H21	1.092864
C10	H22	1.090241
C10	H23	1.095802
C12	C13	1.521322
C12	H25	1.087721
C12	H24	1.091578
C13	H27	1.089525
C13	H28	1.089000
C13	H26	1.090569
C14	H29	1.092143
C14	C16	1.519842
C14	H30	1.088203
C15	C17	1.513284
C15	H31	1.088975
C15	H32	1.091779
C16	H33	1.094042
C16	H34	1.091990
C16	C18	1.520094
C17	H38	1.088920
C17	H39	1.089626
C17	H40	1.090521
C18	H36	1.091063
C18	H37	1.090212
C18	H35	1.090003

Total SCF energy

	Value	Units
Total Energy	-1541.00823572	Eh
Nuclear Repulsion	1953.14918065	Eh
Electronic Energy	-3494.15741636	Eh
One Electron Energy	-5996.15929269	Eh
Two Electron Energy	2502.00187633	Eh
Potential Energy	-3077.01869428	Eh
Kinetic Energy	1536.01045857	Eh
Virial Ratio	2.00325374
Dispersion correction	-0.022257618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.35526	7.78435	-0.57091
y	-14.09043	11.53283	-2.55760
z	5.40227	-5.22506	0.17722
μ [Debye]			6.67611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00823572	Eh
Final Single Point Energy	-1541.03049333
Nuclear Repulsion	1953.14918065	Eh
Dispersion correction	-0.022257618	Eh

Report data

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