Imicyafos_CONF434_water

Title:	Imicyafos_CONF434_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382985
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_CONF434_water
S	2.017626	1.163070	0.585320
P	1.218282	-0.162863	-0.794423
O	0.918476	0.835379	-1.991989
O	2.054170	-1.353424	-1.099552
N	-0.286116	-0.709809	-0.228861
N	-2.250294	-0.678178	0.783353
N	-1.189459	1.376278	0.108262
N	-2.729844	3.144374	0.856554
C	-0.529345	-2.108493	0.129970
C	-2.013761	-2.081139	0.460483
C	-1.296651	0.083175	0.231393
C	-3.612612	-0.246275	1.058992
C	-4.454268	-0.054793	-0.189633
C	3.348893	0.126984	1.298305
C	0.560796	0.375994	-3.318262
C	2.866501	-0.937988	2.264773
C	-0.810536	-0.249581	-3.394826
C	4.044364	-1.688746	2.868651
C	-2.056198	2.252678	0.528340
H	-0.304356	-2.777237	-0.695616
H	0.073460	-2.392658	0.994135
H	-2.263160	-2.719225	1.305438
H	-2.623014	-2.382205	-0.395056
H	-4.051216	-1.014645	1.694930
H	-3.591690	0.660029	1.660712
H	-5.462801	0.243925	0.095810
H	-4.050060	0.721302	-0.840197
H	-4.532899	-0.975936	-0.766990
H	3.979756	0.853684	1.813946
H	3.945234	-0.295389	0.490689
H	1.327717	-0.312360	-3.675875
H	0.606686	1.273931	-3.930936
H	2.208477	-1.641895	1.750297
H	2.273557	-0.472426	3.054452
H	4.707975	-1.015456	3.413575
H	3.703801	-2.453515	3.566831
H	4.636025	-2.185181	2.097948
H	-1.575176	0.399627	-2.967872
H	-1.055372	-0.404512	-4.446273
H	-0.857483	-1.220384	-2.902141

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	P2	2.073823
S1	C14	1.831418
P2	O3	1.587619
P2	O4	1.486354
P2	N5	1.697711
O3	C15	1.448437
N5	C9	1.464321
N5	C11	1.364492
N6	C12	1.455482
N6	C10	1.458935
N6	C11	1.339311
N7	C19	1.302221
N7	C11	1.303367
N8	C19	1.164751
C9	H20	1.086016
C9	C10	1.521012
C9	H21	1.091286
C10	H22	1.087797
C10	H23	1.092601
C12	H25	1.088068
C12	C13	1.517931
C12	H24	1.089579
C13	H27	1.090386
C13	H26	1.089885
C13	H28	1.089967
C14	H30	1.089158
C14	H29	1.091772
C14	C16	1.516881
C15	H32	1.088010
C15	H31	1.090819
C15	C17	1.509224
C16	H34	1.091752
C16	C18	1.521732
C16	H33	1.092321
C17	H39	1.090637
C17	H40	1.089679
C17	H38	1.090154
C18	H37	1.091097
C18	H35	1.091165
C18	H36	1.090096

Solvation input


CPCM Dielectric	-0.05288679Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.03406389	Eh
Nuclear Repulsion	1932.28797818	Eh
Electronic Energy	-3473.32204207	Eh
One Electron Energy	-5954.58972454	Eh
Two Electron Energy	2481.26768247	Eh
Potential Energy	-3076.97884194	Eh
Kinetic Energy	1535.94477804	Eh
Virial Ratio	2.00331346
Dispersion correction	-0.021634567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42958	3.85240	-0.57718
y	-16.57189	12.38187	-4.19002
z	2.47430	-2.61926	-0.14496
μ [Debye]			10.75706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03406389	Eh
Final Single Point Energy	-1541.05569846
CPCM Dielectric	-0.05288679	Eh
Nuclear Repulsion	1932.28797818	Eh
Dispersion correction	-0.021634567	Eh

Report data

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