Imicyafos_CONF465_octanol

Title:	Imicyafos_CONF465_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383048
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_CONF465_octanol
S	1.516451	0.763149	1.056132
P	0.843258	-0.402843	-0.531758
O	0.620324	0.604208	-1.739516
O	1.656701	-1.618240	-0.780874
N	-0.758433	-0.858519	-0.225568
N	-2.786016	-0.739609	0.634666
N	-1.508834	1.262131	0.238207
N	-3.006252	3.118837	0.837675
C	-1.121621	-2.252536	0.041215
C	-2.624577	-2.136360	0.258742
C	-1.737083	-0.018222	0.235506
C	-4.069030	-0.243533	1.095095
C	-5.053682	0.046212	-0.023194
C	2.785946	-0.306244	1.842907
C	1.651969	1.452060	-2.281170
C	4.206661	0.160457	1.581365
C	2.580644	0.702959	-3.204280
C	4.651263	0.062927	0.133274
C	-2.349980	2.195888	0.575780
H	-0.874170	-2.895852	-0.798175
H	-0.613957	-2.621215	0.934244
H	-2.980851	-2.791374	1.052125
H	-3.186391	-2.357346	-0.652340
H	-4.472108	-1.008793	1.759618
H	-3.914026	0.638193	1.713712
H	-6.003421	0.368582	0.404423
H	-4.699536	0.840048	-0.680954
H	-5.248042	-0.839862	-0.628278
H	2.634687	-1.334939	1.519614
H	2.559429	-0.266269	2.908421
H	2.201721	1.930650	-1.467772
H	1.116922	2.233110	-2.819443
H	4.856654	-0.459390	2.206308
H	4.326828	1.184579	1.943091
H	5.690794	0.375575	0.028543
H	4.574317	-0.958604	-0.241880
H	4.054825	0.706241	-0.515021
H	3.279041	1.411289	-3.651778
H	3.166646	-0.051502	-2.679973
H	2.033872	0.218133	-4.013342

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	P2	2.081855
S1	C14	1.836909
P2	O4	1.483556
P2	N5	1.693165
P2	O3	1.588248
O3	C15	1.441018
N5	C9	1.465047
N5	C11	1.369834
N6	C12	1.450590
N6	C10	1.455436
N6	C11	1.334162
N7	C19	1.301301
N7	C11	1.300542
N8	C19	1.162375
C9	C10	1.523053
C9	H20	1.086123
C9	H21	1.091397
C10	H22	1.088775
C10	H23	1.092950
C12	H25	1.088188
C12	C13	1.517914
C12	H24	1.090727
C13	H27	1.090066
C13	H26	1.090313
C13	H28	1.090426
C14	H29	1.088858
C14	C16	1.518106
C14	H30	1.090059
C15	H31	1.092196
C15	C17	1.508550
C15	H32	1.089060
C16	H33	1.094191
C16	C18	1.517943
C16	H34	1.092754
C17	H40	1.090228
C17	H38	1.090754
C17	H39	1.089728
C18	H36	1.090957
C18	H35	1.090570
C18	H37	1.090815

Solvation input


CPCM Dielectric	-0.04138293Eh
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	-1541.04501647	Eh
Nuclear Repulsion	1914.96358767	Eh
Electronic Energy	-3456.00860413	Eh
One Electron Energy	-5920.44745070	Eh
Two Electron Energy	2464.43884657	Eh
Potential Energy	-3077.00267929	Eh
Kinetic Energy	1535.95766282	Eh
Virial Ratio	2.00331217
Dispersion correction	-0.020725386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.54801	-7.27160	0.27640
y	-6.53508	3.39909	-3.13598
z	-2.86412	3.10649	0.24237
μ [Debye]			8.02562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04501647	Eh
Final Single Point Energy	-1541.06574185
CPCM Dielectric	-0.04138293	Eh
Nuclear Repulsion	1914.96358767	Eh
Dispersion correction	-0.020725386	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License