Imicyafos_CONF241_gas

Title:	Imicyafos_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383124
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_CONF241_gas
S	1.870442	0.875048	0.172711
P	1.061477	-0.717670	-0.900382
O	0.703614	-0.098369	-2.317779
O	1.861080	-1.958359	-0.852979
N	-0.486333	-1.034557	-0.291262
N	-2.491158	-0.711711	0.580784
N	-1.247344	1.127962	-0.366703
N	-2.685439	3.086120	0.072604
C	-0.957935	-2.371962	0.034739
C	-2.124633	-2.062058	0.965694
C	-1.450024	-0.098013	-0.027665
C	-3.587462	-0.043727	1.257090
C	-3.221364	0.500412	2.629984
C	3.117597	0.017917	1.203177
C	1.572425	0.753594	-3.076438
C	2.661394	-0.179740	2.640208
C	1.014821	2.156145	-3.118824
C	1.448952	-1.084609	2.786687
C	-2.050414	2.132729	-0.106398
H	-1.288285	-2.892573	-0.866895
H	-0.180465	-2.965802	0.507795
H	-1.822543	-2.103831	2.018420
H	-2.960991	-2.747343	0.825383
H	-3.969211	0.754906	0.624488
H	-4.391955	-0.776723	1.340945
H	-2.850175	-0.280846	3.294316
H	-2.466211	1.282014	2.558491
H	-4.100957	0.940922	3.098217
H	4.000831	0.656254	1.166754
H	3.375590	-0.927779	0.727977
H	1.628854	0.319708	-4.075150
H	2.582466	0.750445	-2.659192
H	2.456774	0.790872	3.097515
H	3.505442	-0.605146	3.191122
H	0.564586	-0.629260	2.339528
H	1.615099	-2.049226	2.303921
H	1.226793	-1.268369	3.837646
H	1.640842	2.779302	-3.758203
H	0.002461	2.166790	-3.519984
H	0.989653	2.605086	-2.126951

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	1.830827
S1	P2	2.083915
P2	O4	1.476794
P2	O3	1.587644
P2	N5	1.693269
O3	C15	1.433959
N5	C11	1.369415
N5	C9	1.455107
N6	C11	1.353069
N6	C10	1.451183
N6	C12	1.451025
N7	C11	1.288038
N7	C19	1.312340
N8	C19	1.159419
C9	H21	1.086686
C9	H20	1.092296
C9	C10	1.524435
C10	H23	1.090320
C10	H22	1.096009
C12	H24	1.087995
C12	C13	1.521497
C12	H25	1.091569
C13	H27	1.089160
C13	H28	1.089484
C13	H26	1.090634
C14	H29	1.090368
C14	H30	1.089365
C14	C16	1.520608
C15	H32	1.092834
C15	H31	1.090352
C15	C17	1.509923
C16	H34	1.094026
C16	C18	1.519954
C16	H33	1.092285
C17	H38	1.090428
C17	H40	1.089033
C17	H39	1.088997
C18	H35	1.090595
C18	H36	1.091400
C18	H37	1.089788

Total SCF energy

	Value	Units
Total Energy	-1541.00949538	Eh
Nuclear Repulsion	1959.61812742	Eh
Electronic Energy	-3500.62762280	Eh
One Electron Energy	-6009.35297488	Eh
Two Electron Energy	2508.72535208	Eh
Potential Energy	-3077.02896168	Eh
Kinetic Energy	1536.01946629	Eh
Virial Ratio	2.00324868
Dispersion correction	-0.022483360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02583	1.25556	0.22973
y	-3.33546	1.51951	-1.81594
z	13.61918	-12.81131	0.80787
μ [Debye]			5.08555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00949538	Eh
Final Single Point Energy	-1541.03197875
Nuclear Repulsion	1959.61812742	Eh
Dispersion correction	-0.022483360	Eh

Report data

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