Imicyafos_CONF549_octanol

Title:	Imicyafos_CONF549_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383033
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_CONF549_octanol
S	1.514666	0.559929	1.472896
P	0.990962	-0.468425	-0.248976
O	1.068167	0.660998	-1.367058
O	1.773911	-1.701391	-0.512842
N	-0.646600	-0.890307	-0.105406
N	-2.759803	-0.724431	0.506843
N	-1.361774	1.233710	0.373039
N	-2.845570	3.125468	0.896153
C	-1.083419	-2.277713	0.067958
C	-2.597429	-2.113749	0.101854
C	-1.643554	-0.033083	0.275945
C	-4.084337	-0.187972	0.761688
C	-4.833303	0.200346	-0.500828
C	3.205162	-0.108939	1.713057
C	0.777317	0.350710	-2.749293
C	4.232258	0.445774	0.743439
C	1.632246	1.233394	-3.620757
C	5.621950	-0.094882	1.045720
C	-2.200086	2.189392	0.656504
H	-0.754377	-2.904946	-0.755205
H	-0.701276	-2.688297	1.004133
H	-3.071307	-2.780074	0.820703
H	-3.048821	-2.283157	-0.879040
H	-4.630841	-0.963060	1.300006
H	-4.009795	0.655212	1.445789
H	-4.332526	1.005857	-1.038154
H	-4.944427	-0.646506	-1.178645
H	-5.832946	0.548167	-0.238974
H	3.165150	-1.197423	1.688329
H	3.447917	0.178872	2.738176
H	-0.284210	0.531562	-2.925316
H	0.980132	-0.702411	-2.955543
H	4.233131	1.536205	0.801115
H	3.957694	0.186818	-0.281400
H	5.944025	0.168092	2.054991
H	5.654167	-1.182504	0.959762
H	6.356767	0.311319	0.349696
H	1.400811	1.037636	-4.668251
H	1.442655	2.289876	-3.428778
H	2.693670	1.035170	-3.468507

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	1.833804
S1	P2	2.072829
P2	O4	1.484197
P2	O3	1.591120
P2	N5	1.697117
O3	C15	1.446183
N5	C9	1.464842
N5	C11	1.369007
N6	C12	1.451594
N6	C10	1.456223
N6	C11	1.333150
N7	C11	1.301381
N7	C19	1.302477
N8	C19	1.162032
C9	C10	1.523240
C9	H20	1.085950
C9	H21	1.091346
C10	H22	1.088712
C10	H23	1.092981
C12	H25	1.088352
C12	C13	1.518449
C12	H24	1.090511
C13	H26	1.090112
C13	H28	1.090336
C13	H27	1.090387
C14	H30	1.092078
C14	H29	1.089500
C14	C16	1.517495
C15	C17	1.506481
C15	H32	1.092125
C15	H31	1.091115
C16	H34	1.092126
C16	H33	1.091956
C16	C18	1.521488
C17	H40	1.090456
C17	H39	1.090392
C17	H38	1.090471
C18	H35	1.091566
C18	H36	1.091489
C18	H37	1.090598

Solvation input


CPCM Dielectric	-0.04335886Eh
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	-1541.04803403	Eh
Nuclear Repulsion	1897.99625301	Eh
Electronic Energy	-3439.04428703	Eh
One Electron Energy	-5886.39553519	Eh
Two Electron Energy	2447.35124815	Eh
Potential Energy	-3077.00047255	Eh
Kinetic Energy	1535.95243852	Eh
Virial Ratio	2.00331755
Dispersion correction	-0.019594895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.38908	-6.00369	-0.61462
y	-6.00008	2.48133	-3.51875
z	-8.33226	7.44407	-0.88819
μ [Debye]			9.35582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04803403	Eh
Final Single Point Energy	-1541.06762892
CPCM Dielectric	-0.04335886	Eh
Nuclear Repulsion	1897.99625301	Eh
Dispersion correction	-0.019594895	Eh

Report data

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