Imicyafos_CONF533_water

Title:	Imicyafos_CONF533_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382970
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_CONF533_water
S	1.822015	1.055473	0.249473
P	1.015058	-0.461932	-0.908469
O	0.610076	0.258565	-2.268157
O	1.879880	-1.665431	-1.010857
N	-0.488419	-0.910637	-0.290009
N	-2.532431	-0.786830	0.531365
N	-1.413292	1.193747	-0.255726
N	-2.935950	3.057326	0.256139
C	-0.840288	-2.303994	-0.003441
C	-2.088890	-2.138208	0.851469
C	-1.526950	-0.075624	0.011013
C	-3.685697	-0.238355	1.225200
C	-3.378175	0.226685	2.637231
C	2.925421	0.095095	1.349113
C	1.608854	0.841689	-3.138387
C	2.196731	-0.722078	2.400006
C	0.965609	1.110850	-4.472671
C	3.185457	-1.397573	3.338726
C	-2.271564	2.123335	0.048149
H	-1.044856	-2.841210	-0.929082
H	-0.045469	-2.814750	0.532814
H	-1.865777	-2.223168	1.917185
H	-2.859189	-2.864385	0.600760
H	-4.115189	0.565387	0.630688
H	-4.436353	-1.028170	1.243842
H	-2.628494	1.018414	2.649968
H	-4.285580	0.617399	3.097167
H	-3.017625	-0.592437	3.259384
H	3.542224	0.862857	1.820573
H	3.587543	-0.519079	0.740078
H	2.451367	0.156116	-3.244238
H	1.975300	1.765306	-2.687797
H	1.572995	-1.480883	1.921696
H	1.524974	-0.073050	2.965099
H	3.807928	-0.664970	3.854783
H	2.664813	-1.982361	4.097026
H	3.848345	-2.074292	2.797596
H	0.129116	1.803732	-4.381959
H	1.703010	1.562815	-5.135758
H	0.612791	0.192360	-4.940831

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	1.830038
S1	P2	2.072324
P2	O3	1.591188
P2	O4	1.485534
P2	N5	1.686497
O3	C15	1.447374
N5	C9	1.465393
N5	C11	1.366165
N6	C12	1.453360
N6	C10	1.457881
N6	C11	1.337001
N7	C19	1.301194
N7	C11	1.302064
N8	C19	1.164907
C9	H21	1.086360
C9	H20	1.089615
C9	C10	1.522289
C10	H23	1.087910
C10	H22	1.092130
C12	C13	1.518112
C12	H24	1.088076
C12	H25	1.089789
C13	H26	1.090421
C13	H27	1.089763
C13	H28	1.089969
C14	H29	1.091869
C14	C16	1.517609
C14	H30	1.089284
C15	H32	1.091046
C15	C17	1.505498
C15	H31	1.091349
C16	H34	1.091707
C16	C18	1.521535
C16	H33	1.092526
C17	H39	1.089824
C17	H40	1.089623
C17	H38	1.089970
C18	H35	1.091097
C18	H36	1.089984
C18	H37	1.090959

Solvation input


CPCM Dielectric	-0.05094596Eh
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	-1541.03631751	Eh
Nuclear Repulsion	1915.65606365	Eh
Electronic Energy	-3456.69238116	Eh
One Electron Energy	-5921.56787544	Eh
Two Electron Energy	2464.87549427	Eh
Potential Energy	-3076.98888629	Eh
Kinetic Energy	1535.95256878	Eh
Virial Ratio	2.00330983
Dispersion correction	-0.020075985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.29587	-1.91014	0.38573
y	-9.10790	5.82548	-3.28242
z	11.35074	-10.19372	1.15702
μ [Debye]			8.90057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03631751	Eh
Final Single Point Energy	-1541.0563935
CPCM Dielectric	-0.05094596	Eh
Nuclear Repulsion	1915.65606365	Eh
Dispersion correction	-0.020075985	Eh

Report data

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