Imicyafos_CONF367_gas

Title:	Imicyafos_CONF367_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383117
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_CONF367_gas
S	1.511021	0.552885	1.122392
P	0.793655	-0.590829	-0.469328
O	0.592604	0.406448	-1.693707
O	1.557683	-1.834204	-0.701506
N	-0.826845	-0.957452	-0.137417
N	-2.868968	-0.726184	0.674270
N	-1.416242	1.185491	0.417777
N	-2.827673	3.072248	1.157977
C	-1.298176	-2.322029	0.050455
C	-2.799884	-2.096152	0.201277
C	-1.744382	-0.057894	0.338474
C	-4.150697	-0.126292	0.993386
C	-4.922167	0.356127	-0.225232
C	2.998028	-0.426075	1.556228
C	1.654438	1.211433	-2.211394
C	4.211441	-0.138595	0.689432
C	2.536292	0.438741	-3.166361
C	4.693127	1.301007	0.761717
C	-2.206700	2.152086	0.824123
H	-1.047958	-2.952053	-0.798811
H	-0.866564	-2.768091	0.949506
H	-3.251740	-2.778869	0.921326
H	-3.323605	-2.212732	-0.753772
H	-4.722277	-0.885339	1.530829
H	-4.001713	0.693243	1.693245
H	-5.891356	0.747032	0.083039
H	-4.394521	1.161094	-0.734719
H	-5.101535	-0.447933	-0.939686
H	2.742683	-1.483451	1.537486
H	3.192138	-0.151773	2.595511
H	2.237942	1.632205	-1.387350
H	1.164939	2.042730	-2.717431
H	3.990524	-0.421964	-0.341419
H	5.011906	-0.808912	1.016485
H	5.570537	1.452480	0.133594
H	3.924019	1.999966	0.431162
H	4.967098	1.576031	1.781604
H	1.955641	0.018541	-3.986825
H	3.285128	1.107071	-3.592425
H	3.056698	-0.378326	-2.668036

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	2.087168
S1	C14	1.832421
P2	O4	1.477710
P2	N5	1.694284
P2	O3	1.591882
O3	C15	1.429508
N5	C9	1.455857
N5	C11	1.370238
N6	C12	1.450701
N6	C10	1.450968
N6	C11	1.350579
N7	C11	1.288399
N7	C19	1.313106
N8	C19	1.159208
C9	C10	1.526072
C9	H20	1.086643
C9	H21	1.092498
C10	H22	1.090297
C10	H23	1.095442
C12	H25	1.087951
C12	C13	1.520830
C12	H24	1.091651
C13	H27	1.089018
C13	H26	1.089571
C13	H28	1.090472
C14	C16	1.518668
C14	H30	1.092259
C14	H29	1.087932
C15	C17	1.512178
C15	H31	1.093880
C15	H32	1.089375
C16	H34	1.094090
C16	H33	1.091676
C16	C18	1.519770
C17	H39	1.090390
C17	H40	1.089380
C17	H38	1.089442
C18	H35	1.089647
C18	H37	1.091269
C18	H36	1.090567

Total SCF energy

	Value	Units
Total Energy	-1541.01014022	Eh
Nuclear Repulsion	1918.77362783	Eh
Electronic Energy	-3459.78376805	Eh
One Electron Energy	-5927.75699219	Eh
Two Electron Energy	2467.97322414	Eh
Potential Energy	-3077.03503626	Eh
Kinetic Energy	1536.02489604	Eh
Virial Ratio	2.00324555
Dispersion correction	-0.020623705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.67637	-7.56237	0.11400
y	-2.99823	0.94602	-2.05221
z	-4.87925	4.50162	-0.37763
μ [Debye]			5.31178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01014022	Eh
Final Single Point Energy	-1541.03076392
Nuclear Repulsion	1918.77362783	Eh
Dispersion correction	-0.020623705	Eh

Report data

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