Imicyafos_CONF13_octanol

Title:	Imicyafos_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383080
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_CONF13_octanol
S	1.457733	0.433794	1.345009
P	0.901079	-0.859943	-0.188859
O	1.062061	-0.124809	-1.584939
O	1.594569	-2.170687	-0.180433
N	-0.760233	-1.139660	0.016556
N	-2.872564	-0.745119	0.509735
N	-1.319959	1.069148	0.174955
N	-2.657551	3.112868	0.474888
C	-1.310000	-2.465975	0.300824
C	-2.809040	-2.182459	0.282356
C	-1.698468	-0.176219	0.238159
C	-4.156860	-0.079640	0.634156
C	-4.817071	0.228674	-0.697986
C	3.187805	-0.117203	1.596392
C	1.170360	1.277173	-1.895632
C	4.146326	0.302128	0.497292
C	0.188401	1.630303	-2.982708
C	5.582794	-0.039773	0.864891
C	-2.082985	2.112016	0.341744
H	-1.019494	-3.188209	-0.456566
H	-0.975706	-2.820392	1.276693
H	-3.341061	-2.718169	1.066675
H	-3.260736	-2.436664	-0.679570
H	-4.789919	-0.744327	1.222498
H	-4.039943	0.824630	1.228296
H	-4.225228	0.923857	-1.293641
H	-4.979438	-0.674658	-1.286604
H	-5.789864	0.688868	-0.523222
H	3.200506	-1.194136	1.759683
H	3.460414	0.355073	2.542772
H	2.193938	1.446440	-2.232046
H	1.008195	1.880127	-1.003208
H	4.052959	1.375997	0.321391
H	3.881335	-0.195559	-0.438602
H	6.268201	0.248766	0.067217
H	5.896142	0.480231	1.771989
H	5.708758	-1.110383	1.035375
H	0.305344	2.683890	-3.239183
H	0.363656	1.048182	-3.887966
H	-0.842394	1.477749	-2.664118

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	1.833014
S1	P2	2.082395
P2	O4	1.482919
P2	O3	1.585994
P2	N5	1.697172
O3	C15	1.440074
N5	C11	1.362942
N5	C9	1.463613
N6	C11	1.332630
N6	C10	1.456600
N6	C12	1.451812
N7	C11	1.303151
N7	C19	1.302920
N8	C19	1.161705
C9	H21	1.090726
C9	C10	1.525727
C9	H20	1.086119
C10	H23	1.092681
C10	H22	1.088663
C12	H25	1.088290
C12	C13	1.518400
C12	H24	1.090284
C13	H26	1.090120
C13	H28	1.090251
C13	H27	1.090341
C14	C16	1.517439
C14	H29	1.089316
C14	H30	1.092243
C15	C17	1.506877
C15	H32	1.089161
C15	H31	1.090659
C16	H33	1.092178
C16	C18	1.521665
C16	H34	1.092616
C17	H38	1.090642
C17	H39	1.090445
C17	H40	1.089638
C18	H35	1.090560
C18	H37	1.091392
C18	H36	1.091521

Solvation input


CPCM Dielectric	-0.03979600Eh
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	-1541.04488086	Eh
Nuclear Repulsion	1916.56135476	Eh
Electronic Energy	-3457.60623563	Eh
One Electron Energy	-5923.31950002	Eh
Two Electron Energy	2465.71326439	Eh
Potential Energy	-3076.99569480	Eh
Kinetic Energy	1535.95081394	Eh
Virial Ratio	2.00331656
Dispersion correction	-0.020835786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.12222	-3.81217	-0.68995
y	-0.00390	-2.13931	-2.14321
z	-5.59788	5.57913	-0.01875
μ [Debye]			5.72313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04488086	Eh
Final Single Point Energy	-1541.06571665
CPCM Dielectric	-0.039796	Eh
Nuclear Repulsion	1916.56135476	Eh
Dispersion correction	-0.020835786	Eh

Report data

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