Imicyafos_CONF234_octanol

Title:	Imicyafos_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383071
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_CONF234_octanol
S	1.894743	0.924108	0.195522
P	0.958198	-0.684197	-0.734684
O	0.451288	-0.123761	-2.133556
O	1.765619	-1.929030	-0.753029
N	-0.524951	-0.989865	0.013648
N	-2.460046	-0.615397	1.001137
N	-1.231590	1.191515	-0.012134
N	-2.625499	3.190077	0.323757
C	-0.860357	-2.272146	0.634412
C	-2.331318	-2.065949	0.978582
C	-1.455622	-0.042152	0.334608
C	-3.725070	0.000538	1.358907
C	-4.716437	0.072573	0.210531
C	3.450699	0.171281	0.813248
C	1.271766	0.649620	-3.033055
C	3.408373	-0.163987	2.293484
C	0.751426	2.061203	-3.123635
C	2.394412	-1.228540	2.672335
C	-2.015627	2.208751	0.198050
H	-0.710359	-3.099811	-0.053054
H	-0.254897	-2.438015	1.526354
H	-2.592483	-2.489459	1.946869
H	-2.991762	-2.496687	0.221718
H	-4.136617	-0.596471	2.172976
H	-3.542175	0.989088	1.776323
H	-4.932076	-0.915333	-0.197973
H	-5.655732	0.496267	0.566813
H	-4.355222	0.705331	-0.600310
H	4.213565	0.924576	0.613438
H	3.692771	-0.699647	0.206466
H	1.218213	0.147435	-3.999002
H	2.317155	0.637088	-2.716310
H	3.226584	0.747031	2.868918
H	4.413015	-0.500923	2.566587
H	2.558042	-2.154070	2.118582
H	2.461866	-1.462533	3.735322
H	1.372817	-0.895022	2.481349
H	1.326098	2.607849	-3.872362
H	-0.295903	2.081977	-3.426548
H	0.848534	2.590245	-2.175439

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	1.835574
S1	P2	2.080636
P2	O3	1.589934
P2	O4	1.483871
P2	N5	1.689131
O3	C15	1.442359
N5	C11	1.366501
N5	C9	1.463588
N6	C11	1.334818
N6	C10	1.456427
N6	C12	1.451779
N7	C11	1.300905
N7	C19	1.301407
N8	C19	1.162216
C9	C10	1.524696
C9	H20	1.086342
C9	H21	1.090713
C10	H22	1.088645
C10	H23	1.092961
C12	C13	1.518804
C12	H25	1.088539
C12	H24	1.090183
C13	H27	1.090288
C13	H28	1.090102
C13	H26	1.090566
C14	H29	1.090570
C14	C16	1.518320
C14	H30	1.088714
C15	H31	1.090005
C15	C17	1.507158
C15	H32	1.092393
C16	H34	1.094265
C16	C18	1.518196
C16	H33	1.092760
C17	H40	1.090134
C17	H38	1.090716
C17	H39	1.090452
C18	H36	1.090525
C18	H37	1.091497
C18	H35	1.090882

Solvation input


CPCM Dielectric	-0.04038124Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.04527500	Eh
Nuclear Repulsion	1939.00336519	Eh
Electronic Energy	-3480.04864019	Eh
One Electron Energy	-5968.49970993	Eh
Two Electron Energy	2488.45106974	Eh
Potential Energy	-3077.00441179	Eh
Kinetic Energy	1535.95913679	Eh
Virial Ratio	2.00331138
Dispersion correction	-0.021408044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52363	1.62975	0.10612
y	-4.97214	2.18411	-2.78803
z	5.90846	-5.10177	0.80670
μ [Debye]			7.38222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.045275	Eh
Final Single Point Energy	-1541.06668305
CPCM Dielectric	-0.04038124	Eh
Nuclear Repulsion	1939.00336519	Eh
Dispersion correction	-0.021408044	Eh

Report data

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