Imicyafos_CONF6_octanol

Title:	Imicyafos_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383028
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_CONF6_octanol
S	1.543085	0.222442	1.346731
P	0.852390	-0.929732	-0.244784
O	0.881897	-0.071864	-1.580046
O	1.517955	-2.248572	-0.370687
N	-0.800842	-1.177288	0.026456
N	-2.891707	-0.712481	0.546956
N	-1.274540	1.049403	0.233988
N	-2.535007	3.133242	0.587039
C	-1.388216	-2.481577	0.328617
C	-2.876495	-2.149594	0.304852
C	-1.699247	-0.182065	0.272861
C	-4.153279	-0.001305	0.652840
C	-4.762532	0.355357	-0.692014
C	3.212461	-0.511882	1.551100
C	1.335850	1.279200	-1.775066
C	4.216370	-0.109456	0.486339
C	0.554546	1.886097	-2.910985
C	4.508400	1.380070	0.440707
C	-1.997904	2.115231	0.429750
H	-1.118810	-3.223751	-0.416918
H	-1.065756	-2.830398	1.310995
H	-3.431065	-2.674870	1.080457
H	-3.329758	-2.378759	-0.662950
H	-4.826618	-0.652049	1.211288
H	-4.018279	0.887153	1.267171
H	-5.724260	0.845058	-0.537646
H	-4.129560	1.040783	-1.256122
H	-4.936108	-0.530893	-1.303129
H	3.112523	-1.593322	1.624718
H	3.526017	-0.150918	2.533012
H	2.402143	1.248900	-2.006110
H	1.202389	1.857159	-0.861072
H	3.883125	-0.462737	-0.492685
H	5.140421	-0.654347	0.701952
H	5.250671	1.606772	-0.325800
H	3.615637	1.965145	0.214929
H	4.902713	1.734032	1.395545
H	0.902430	2.905776	-3.076712
H	0.690322	1.332513	-3.840434
H	-0.510459	1.929482	-2.683202

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	1.835161
S1	P2	2.082663
P2	O4	1.482622
P2	O3	1.587367
P2	N5	1.693526
O3	C15	1.438569
N5	C11	1.363201
N5	C9	1.462012
N6	C11	1.333578
N6	C10	1.457443
N6	C12	1.452084
N7	C11	1.303227
N7	C19	1.302907
N8	C19	1.161708
C9	H21	1.091203
C9	C10	1.525042
C9	H20	1.085921
C10	H23	1.092980
C10	H22	1.088589
C12	H25	1.088570
C12	C13	1.518891
C12	H24	1.090283
C13	H27	1.090266
C13	H26	1.090210
C13	H28	1.090426
C14	C16	1.517727
C14	H30	1.092137
C14	H29	1.088540
C15	C17	1.506344
C15	H32	1.089602
C15	H31	1.091458
C16	H34	1.094196
C16	H33	1.092862
C16	C18	1.518569
C17	H38	1.090061
C17	H39	1.090305
C17	H40	1.089956
C18	H37	1.092011
C18	H36	1.091015
C18	H35	1.090822

Solvation input


CPCM Dielectric	-0.03979605Eh
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	-1541.04484758	Eh
Nuclear Repulsion	1929.55298646	Eh
Electronic Energy	-3470.59783404	Eh
One Electron Energy	-5949.36752337	Eh
Two Electron Energy	2478.76968933	Eh
Potential Energy	-3077.00985600	Eh
Kinetic Energy	1535.96500842	Eh
Virial Ratio	2.00330726
Dispersion correction	-0.021304530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.23290	-2.77999	-0.54709
y	3.20617	-5.46769	-2.26152
z	-6.00653	6.09915	0.09262
μ [Debye]			5.91882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04484758	Eh
Final Single Point Energy	-1541.06615211
CPCM Dielectric	-0.03979605	Eh
Nuclear Repulsion	1929.55298646	Eh
Dispersion correction	-0.021304530	Eh

Report data

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