Imicyafos_CONF470_gas

Title:	Imicyafos_CONF470_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383107
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_CONF470_gas
S	2.180442	0.924650	0.498112
P	1.364412	-0.283451	-0.968638
O	1.209582	0.797876	-2.118812
O	2.093178	-1.537092	-1.248011
N	-0.223840	-0.708768	-0.498114
N	-2.152682	-0.558679	0.580662
N	-1.015458	1.424124	-0.188026
N	-2.440294	3.255752	0.657843
C	-0.673636	-2.086079	-0.344784
C	-1.747813	-1.944011	0.727072
C	-1.171062	0.158137	-0.010339
C	-3.234671	-0.023104	1.385025
C	-2.830182	0.321960	2.810005
C	3.012017	-0.365536	1.496003
C	0.288277	0.668935	-3.206662
C	2.084636	-1.282739	2.278469
C	0.569430	-0.527289	-4.090692
C	1.128286	-0.566611	3.217991
C	-1.805303	2.359260	0.288187
H	-1.090542	-2.457895	-1.283825
H	0.138315	-2.746611	-0.053301
H	-1.349019	-2.136757	1.729768
H	-2.591434	-2.615029	0.562903
H	-3.652163	0.851734	0.891247
H	-4.023767	-0.777612	1.386174
H	-2.084611	1.115573	2.828418
H	-3.698593	0.679364	3.362386
H	-2.430915	-0.541505	3.343199
H	3.643453	0.208924	2.176876
H	3.668142	-0.938446	0.843212
H	0.395958	1.594545	-3.769650
H	-0.731952	0.644892	-2.818148
H	2.718617	-1.965359	2.851965
H	1.533764	-1.918409	1.582314
H	1.667924	0.025636	3.958351
H	0.467342	0.114199	2.680907
H	0.507229	-1.279881	3.761019
H	-0.090828	-0.495307	-4.957885
H	1.597797	-0.523324	-4.449003
H	0.399100	-1.473708	-3.578011

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	1.830815
S1	P2	2.068035
P2	O3	1.586235
P2	O4	1.476741
P2	N5	1.710214
O3	C15	1.431379
N5	C9	1.456987
N5	C11	1.373564
N6	C12	1.450703
N6	C10	1.450689
N6	C11	1.351549
N7	C19	1.313436
N7	C11	1.287831
N8	C19	1.159119
C9	H21	1.086522
C9	H20	1.092637
C9	C10	1.524111
C10	H22	1.096169
C10	H23	1.090373
C12	C13	1.520937
C12	H24	1.087868
C12	H25	1.091767
C13	H26	1.089053
C13	H27	1.089495
C13	H28	1.090542
C14	H29	1.091927
C14	H30	1.088514
C14	C16	1.521036
C15	H31	1.088717
C15	C17	1.513773
C15	H32	1.091965
C16	H34	1.091865
C16	H33	1.093983
C16	C18	1.519917
C17	H39	1.089009
C17	H40	1.089754
C17	H38	1.090407
C18	H37	1.090571
C18	H36	1.090325
C18	H35	1.090916

Total SCF energy

	Value	Units
Total Energy	-1541.00748035	Eh
Nuclear Repulsion	1976.78631275	Eh
Electronic Energy	-3517.79379309	Eh
One Electron Energy	-6043.32219590	Eh
Two Electron Energy	2525.52840281	Eh
Potential Energy	-3077.02097624	Eh
Kinetic Energy	1536.01349589	Eh
Virial Ratio	2.00325126
Dispersion correction	-0.024169577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.54981	7.00868	-0.54113
y	-13.65687	11.09031	-2.56657
z	10.82187	-10.42749	0.39438
μ [Debye]			6.74206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00748035	Eh
Final Single Point Energy	-1541.03164992
Nuclear Repulsion	1976.78631275	Eh
Dispersion correction	-0.024169577	Eh

Report data

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