Imicyafos_CONF257_octanol

Title:	Imicyafos_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383066
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_CONF257_octanol
S	1.925129	0.968271	0.316960
P	0.908051	-0.436591	-0.833481
O	0.359787	0.365929	-2.087155
O	1.702633	-1.660948	-1.089835
N	-0.565948	-0.857505	-0.110936
N	-2.626021	-0.890660	0.675703
N	-1.893378	1.174575	0.020653
N	-0.441049	3.027707	-0.677039
C	-0.741346	-2.207706	0.450053
C	-2.248901	-2.286946	0.627766
C	-1.677041	-0.097760	0.172234
C	-3.981782	-0.481828	0.975074
C	-4.316092	-0.590225	2.451493
C	3.225478	-0.086798	1.062803
C	1.215968	1.164977	-2.934236
C	2.761160	-0.965158	2.209146
C	0.466615	1.458531	-4.206844
C	2.197833	-0.194458	3.390368
C	-1.067020	2.099387	-0.361106
H	-0.365008	-2.969550	-0.224944
H	-0.217448	-2.286994	1.404186
H	-2.524797	-2.806818	1.543725
H	-2.740615	-2.784724	-0.213311
H	-4.110489	0.542523	0.631516
H	-4.659049	-1.106091	0.386061
H	-4.212405	-1.611064	2.821047
H	-3.676792	0.058766	3.050283
H	-5.350472	-0.286360	2.615213
H	3.962678	0.639380	1.412588
H	3.700070	-0.666538	0.273612
H	2.139241	0.619589	-3.142597
H	1.470053	2.085683	-2.408675
H	3.630686	-1.545424	2.531858
H	2.031272	-1.694120	1.848756
H	1.287571	0.345548	3.125320
H	1.950400	-0.868946	4.210897
H	2.917904	0.533777	3.768998
H	1.095456	2.068610	-4.855709
H	0.214259	0.545387	-4.746394
H	-0.449882	2.016396	-4.012680

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	1.833128
S1	P2	2.081249
P2	O4	1.481934
P2	O3	1.586295
P2	N5	1.694672
O3	C15	1.445361
N5	C9	1.472588
N5	C11	1.375473
N6	C10	1.447112
N6	C11	1.335191
N6	C12	1.447361
N7	C11	1.299467
N7	C19	1.297646
N8	C19	1.163371
C9	C10	1.520060
C9	H20	1.085199
C9	H21	1.091387
C10	H22	1.088745
C10	H23	1.094064
C12	C13	1.517671
C12	H24	1.088068
C12	H25	1.093312
C13	H28	1.090450
C13	H27	1.090157
C13	H26	1.090611
C14	H30	1.088190
C14	C16	1.516974
C14	H29	1.092313
C15	H32	1.090171
C15	H31	1.092381
C15	C17	1.505734
C16	H34	1.092704
C16	H33	1.094042
C16	C18	1.518750
C17	H39	1.090243
C17	H38	1.090258
C17	H40	1.090358
C18	H35	1.091070
C18	H36	1.090608
C18	H37	1.091874

Solvation input


CPCM Dielectric	-0.03879041Eh
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	-1541.04468996	Eh
Nuclear Repulsion	1940.36074804	Eh
Electronic Energy	-3481.40543799	Eh
One Electron Energy	-5971.52338670	Eh
Two Electron Energy	2490.11794871	Eh
Potential Energy	-3076.99242904	Eh
Kinetic Energy	1535.94773908	Eh
Virial Ratio	2.00331844
Dispersion correction	-0.020677549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00491	2.92967	-1.07523
y	-7.97850	4.83544	-3.14307
z	10.80503	-9.39738	1.40765
μ [Debye]			9.17039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04468996	Eh
Final Single Point Energy	-1541.06536751
CPCM Dielectric	-0.03879041	Eh
Nuclear Repulsion	1940.36074804	Eh
Dispersion correction	-0.020677549	Eh

Report data

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