Imicyafos_CONF186_gas

Title:	Imicyafos_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383130
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_CONF186_gas
S	2.029898	0.651733	0.171285
P	1.158115	-0.913033	-0.893622
O	0.847890	-0.302107	-2.325952
O	1.893533	-2.191728	-0.821883
N	-0.410872	-1.137796	-0.296502
N	-2.413953	-0.690103	0.520057
N	-1.046124	1.062255	-0.420116
N	-2.391794	3.096361	-0.034066
C	-0.955555	-2.442041	0.049459
C	-2.137935	-2.053587	0.932405
C	-1.326482	-0.145604	-0.069675
C	-3.507200	0.042713	1.130144
C	-3.186223	0.585466	2.514652
C	3.286364	-0.243299	1.158107
C	1.764990	0.492293	-3.088842
C	2.852374	-0.486090	2.594769
C	1.262275	1.912754	-3.184155
C	1.641791	-1.394999	2.732915
C	-1.800795	2.111487	-0.190716
H	-1.278231	-2.974403	-0.847673
H	-0.222971	-3.055782	0.566749
H	-1.879657	-2.099608	1.996323
H	-3.005933	-2.692509	0.767523
H	-3.812514	0.851971	0.470365
H	-4.353064	-0.645712	1.178584
H	-2.381075	1.317872	2.476849
H	-4.061854	1.086976	2.925517
H	-2.903041	-0.206300	3.209177
H	4.170878	0.393724	1.127856
H	3.533621	-1.174757	0.650528
H	1.827676	0.027082	-4.073056
H	2.764688	0.464645	-2.648098
H	2.656861	0.469905	3.085706
H	3.705089	-0.929401	3.117556
H	0.748632	-0.921457	2.323061
H	1.795317	-2.339606	2.209156
H	1.442130	-1.618196	3.780705
H	1.924491	2.492613	-3.827846
H	0.259457	1.949434	-3.607202
H	1.234370	2.390735	-2.206038

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	1.831286
S1	P2	2.083873
P2	O4	1.476837
P2	O3	1.587778
P2	N5	1.693751
O3	C15	1.433229
N5	C11	1.369028
N5	C9	1.455137
N6	C11	1.351612
N6	C10	1.450967
N6	C12	1.450660
N7	C11	1.288539
N7	C19	1.312646
N8	C19	1.159222
C9	H21	1.086714
C9	H20	1.091959
C9	C10	1.525946
C10	H23	1.090334
C10	H22	1.095786
C12	H24	1.087853
C12	C13	1.521338
C12	H25	1.091678
C13	H26	1.089087
C13	H27	1.089519
C13	H28	1.090619
C14	H29	1.090449
C14	H30	1.089214
C14	C16	1.520294
C15	H32	1.092893
C15	H31	1.090426
C15	C17	1.509807
C16	H34	1.094054
C16	C18	1.520102
C16	H33	1.092324
C17	H38	1.090461
C17	H40	1.089017
C17	H39	1.089017
C18	H35	1.090851
C18	H36	1.090952
C18	H37	1.089746

Total SCF energy

	Value	Units
Total Energy	-1541.00973674	Eh
Nuclear Repulsion	1956.76924131	Eh
Electronic Energy	-3497.77897805	Eh
One Electron Energy	-6003.68533602	Eh
Two Electron Energy	2505.90635797	Eh
Potential Energy	-3077.03101680	Eh
Kinetic Energy	1536.02128006	Eh
Virial Ratio	2.00324765
Dispersion correction	-0.022271615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15826	1.26689	0.10862
y	-3.43385	1.61131	-1.82254
z	13.13297	-12.33823	0.79474
μ [Debye]			5.06134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00973674	Eh
Final Single Point Energy	-1541.03200836
Nuclear Repulsion	1956.76924131	Eh
Dispersion correction	-0.022271615	Eh

Report data

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