Imicyafos_CONF152_gas

Title:	Imicyafos_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383134
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_CONF152_gas
S	2.099544	0.502250	0.022886
P	1.095993	-1.001890	-0.998202
O	0.769414	-0.345560	-2.406801
O	1.762958	-2.318360	-0.959115
N	-0.453066	-1.155223	-0.330630
N	-2.399462	-0.651504	0.589463
N	-1.037584	1.065568	-0.417560
N	-2.323154	3.127109	0.022332
C	-1.037630	-2.443308	0.015010
C	-2.141359	-2.024759	0.979040
C	-1.327030	-0.134980	-0.054772
C	-3.413894	0.114390	1.288596
C	-2.961698	0.638859	2.643380
C	2.977725	-0.501244	1.273593
C	1.758941	0.293931	-3.226717
C	2.079852	-1.073666	2.359630
C	1.500011	1.780239	-3.293959
C	1.248168	-0.038009	3.099216
C	-1.760313	2.129954	-0.158364
H	-1.441722	-2.932634	-0.873865
H	-0.305311	-3.107901	0.465614
H	-1.810858	-2.084070	2.022416
H	-3.038710	-2.634682	0.872887
H	-3.746253	0.936474	0.658554
H	-4.274816	-0.546553	1.405216
H	-3.785619	1.160842	3.129041
H	-2.641897	-0.164239	3.308370
H	-2.143252	1.350386	2.542178
H	3.701029	0.196414	1.700763
H	3.534081	-1.286883	0.765926
H	1.680693	-0.164429	-4.212803
H	2.765670	0.092192	-2.851400
H	2.728089	-1.598391	3.067530
H	1.436310	-1.842639	1.926320
H	0.672461	-0.501310	3.900620
H	1.879003	0.729296	3.550909
H	0.549055	0.469024	2.433805
H	2.211934	2.243421	-3.977822
H	0.494763	1.990692	-3.655901
H	1.614233	2.251678	-2.318651

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	1.828242
S1	P2	2.076577
P2	O4	1.476301
P2	O3	1.587946
P2	N5	1.693738
O3	C15	1.435401
N5	C11	1.371425
N5	C9	1.456140
N6	C11	1.353494
N6	C10	1.450592
N6	C12	1.450673
N7	C11	1.287132
N7	C19	1.312417
N8	C19	1.159206
C9	H21	1.086747
C9	H20	1.092167
C9	C10	1.524059
C10	H23	1.090190
C10	H22	1.096076
C12	H24	1.087767
C12	C13	1.521509
C12	H25	1.091619
C13	H28	1.089204
C13	H26	1.089577
C13	H27	1.090619
C14	C16	1.520960
C14	H30	1.088341
C14	H29	1.091957
C15	H31	1.090221
C15	C17	1.510191
C15	H32	1.093190
C16	H33	1.093924
C16	H34	1.092348
C16	C18	1.520287
C17	H40	1.089278
C17	H38	1.090431
C17	H39	1.088952
C18	H37	1.090235
C18	H36	1.091209
C18	H35	1.090108

Total SCF energy

	Value	Units
Total Energy	-1541.00918111	Eh
Nuclear Repulsion	1966.04669383	Eh
Electronic Energy	-3507.05587494	Eh
One Electron Energy	-6022.14307430	Eh
Two Electron Energy	2515.08719936	Eh
Potential Energy	-3077.03496693	Eh
Kinetic Energy	1536.02578582	Eh
Virial Ratio	2.00324434
Dispersion correction	-0.022904728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.06808	2.12137	0.05329
y	-1.48457	-0.36230	-1.84687
z	14.63711	-13.76810	0.86901
μ [Debye]			5.18985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00918111	Eh
Final Single Point Energy	-1541.03208584
Nuclear Repulsion	1966.04669383	Eh
Dispersion correction	-0.022904728	Eh

Report data

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