Imicyafos_CONF438_gas

Title:	Imicyafos_CONF438_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383111
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_CONF438_gas
S	1.948264	1.070959	0.556639
P	1.287872	-0.353395	-0.792263
O	1.059614	0.552455	-2.076241
O	2.124737	-1.564481	-0.926297
N	-0.274969	-0.873539	-0.321997
N	-2.231553	-0.775870	0.712325
N	-1.142824	1.234300	-0.058197
N	-2.741404	3.005333	0.580022
C	-0.503945	-2.224959	0.173768
C	-1.998927	-2.185448	0.465071
C	-1.267496	-0.034838	0.122210
C	-3.551603	-0.311841	1.095206
C	-4.517471	-0.168347	-0.071022
C	3.318625	0.137616	1.328758
C	0.504233	0.019230	-3.286458
C	2.866868	-0.866838	2.373124
C	-0.910102	0.506951	-3.498989
C	4.054691	-1.514357	3.071542
C	-2.024593	2.137896	0.302545
H	-0.232518	-2.973626	-0.565127
H	0.073609	-2.415136	1.082354
H	-2.270182	-2.784367	1.334707
H	-2.586072	-2.540858	-0.389411
H	-3.933957	-1.034794	1.818130
H	-3.462560	0.632474	1.627949
H	-4.637185	-1.102048	-0.621775
H	-5.499462	0.125105	0.298577
H	-4.189306	0.605169	-0.764261
H	3.934562	0.916407	1.783597
H	3.915367	-0.337265	0.551487
H	0.551386	-1.073246	-3.288854
H	1.155239	0.368103	-4.088266
H	2.264080	-1.638538	1.889755
H	2.223538	-0.370104	3.102652
H	4.666725	-0.773430	3.588027
H	3.726263	-2.241952	3.813498
H	4.695621	-2.036646	2.360300
H	-1.246686	0.218184	-4.495314
H	-1.601944	0.079966	-2.774896
H	-0.967410	1.591610	-3.422708

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	1.828985
S1	P2	2.069889
P2	N5	1.712942
P2	O3	1.587849
P2	O4	1.478187
O3	C15	1.434365
N5	C11	1.373262
N5	C9	1.457583
N6	C10	1.449883
N6	C12	1.450673
N6	C11	1.351581
N7	C19	1.313064
N7	C11	1.287945
N8	C19	1.158990
C9	C10	1.523611
C9	H21	1.093281
C9	H20	1.086343
C10	H22	1.090206
C10	H23	1.095990
C12	H24	1.091547
C12	C13	1.521045
C12	H25	1.087876
C13	H26	1.090623
C13	H28	1.089312
C13	H27	1.089506
C14	H30	1.088928
C14	H29	1.092141
C14	C16	1.517799
C15	H32	1.090146
C15	H31	1.093496
C15	C17	1.511087
C16	H33	1.092026
C16	C18	1.522495
C16	H34	1.092167
C17	H39	1.088702
C17	H40	1.088847
C17	H38	1.090568
C18	H35	1.091016
C18	H37	1.090616
C18	H36	1.089843

Total SCF energy

	Value	Units
Total Energy	-1541.00859705	Eh
Nuclear Repulsion	1931.03932650	Eh
Electronic Energy	-3472.04792355	Eh
One Electron Energy	-5952.06506390	Eh
Two Electron Energy	2480.01714035	Eh
Potential Energy	-3077.02571553	Eh
Kinetic Energy	1536.01711848	Eh
Virial Ratio	2.00324962
Dispersion correction	-0.021436100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.14298	4.79155	-0.35143
y	-13.75869	11.17266	-2.58603
z	4.19330	-4.15824	0.03506
μ [Debye]			6.63417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00859705	Eh
Final Single Point Energy	-1541.03003315
Nuclear Repulsion	1931.0393265	Eh
Dispersion correction	-0.021436100	Eh

Report data

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