Imicyafos_CONF9_gas

Title:	Imicyafos_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383085
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_CONF9_gas
S	1.708035	1.037851	0.239527
P	0.847094	-0.367324	-1.029033
O	0.344618	0.463460	-2.278422
O	1.675687	-1.568173	-1.257005
N	-0.634618	-0.859934	-0.347005
N	-2.479816	-0.978415	0.868352
N	-1.840183	1.144665	0.312758
N	-0.721767	3.007325	-0.851246
C	-0.950500	-2.287672	-0.239837
C	-1.931675	-2.311406	0.923262
C	-1.630811	-0.124022	0.253796
C	-3.521650	-0.528930	1.762386
C	-3.027185	-0.226128	3.169405
C	2.735128	-0.085542	1.254734
C	1.125759	1.441810	-2.986610
C	1.955135	-0.905858	2.269132
C	2.434838	0.894587	-3.507520
C	1.137114	-0.077088	3.246685
C	-1.201302	2.086314	-0.335934
H	-1.415437	-2.638580	-1.163508
H	-0.056797	-2.878304	-0.061786
H	-1.426802	-2.503255	1.878225
H	-2.708596	-3.065433	0.793899
H	-3.972839	0.360277	1.325117
H	-4.290547	-1.303846	1.782707
H	-2.577096	-1.099924	3.642454
H	-2.289704	0.575304	3.154142
H	-3.857048	0.095261	3.798445
H	3.429651	0.588990	1.759695
H	3.315164	-0.723089	0.590272
H	1.274330	2.307618	-2.340813
H	0.482098	1.758079	-3.805367
H	2.680939	-1.512870	2.818112
H	1.313833	-1.617779	1.744229
H	0.631553	-0.715001	3.971873
H	1.770252	0.614676	3.804616
H	0.377723	0.516420	2.736836
H	2.910645	1.652701	-4.130365
H	3.127685	0.650285	-2.702715
H	2.286568	0.002323	-4.114178

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	1.829639
S1	P2	2.079659
P2	O4	1.476677
P2	O3	1.582295
P2	N5	1.703906
O3	C15	1.438360
N5	C9	1.466186
N5	C11	1.376564
N6	C12	1.444559
N6	C10	1.442338
N6	C11	1.352212
N7	C19	1.309837
N7	C11	1.287198
N8	C19	1.159207
C9	H21	1.085934
C9	H20	1.092003
C9	C10	1.521863
C10	H22	1.097113
C10	H23	1.090366
C12	C13	1.521804
C12	H24	1.088791
C12	H25	1.091838
C13	H27	1.089222
C13	H28	1.089796
C13	H26	1.090814
C14	H30	1.088310
C14	C16	1.519971
C14	H29	1.091944
C15	C17	1.511452
C15	H32	1.088434
C15	H31	1.090298
C16	H34	1.092531
C16	H33	1.093908
C16	C18	1.520404
C17	H40	1.089106
C17	H39	1.089693
C17	H38	1.090443
C18	H37	1.090354
C18	H35	1.090148
C18	H36	1.091187

Total SCF energy

	Value	Units
Total Energy	-1541.00884437	Eh
Nuclear Repulsion	1986.94811523	Eh
Electronic Energy	-3527.95695959	Eh
One Electron Energy	-6064.24288564	Eh
Two Electron Energy	2536.28592605	Eh
Potential Energy	-3077.02888548	Eh
Kinetic Energy	1536.02004111	Eh
Virial Ratio	2.00324788
Dispersion correction	-0.023359824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11768	-0.54397	-0.42629
y	-8.21971	6.21826	-2.00145
z	15.11348	-13.90311	1.21037
μ [Debye]			6.04313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00884437	Eh
Final Single Point Energy	-1541.03220419
Nuclear Repulsion	1986.94811523	Eh
Dispersion correction	-0.023359824	Eh

Report data

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