Imicyafos_CONF189_octanol

Title:	Imicyafos_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383077
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_CONF189_octanol
S	1.957206	0.751630	0.066160
P	0.999940	-0.754719	-0.992037
O	0.625006	-0.074378	-2.377002
O	1.747846	-2.034742	-1.033173
N	-0.525795	-1.040609	-0.327372
N	-2.477375	-0.684370	0.636048
N	-1.265845	1.135290	-0.370063
N	-2.585359	3.144673	0.151151
C	-0.993348	-2.378907	0.039047
C	-2.145459	-2.058242	0.982422
C	-1.468014	-0.099212	-0.015055
C	-3.586252	-0.019985	1.296387
C	-3.250453	0.482733	2.690028
C	2.912067	-0.243331	1.272480
C	1.561248	0.654055	-3.200808
C	2.084469	-0.786390	2.423859
C	1.190835	2.114675	-3.236159
C	1.462954	0.288007	3.300017
C	-2.009275	2.157273	-0.059441
H	-1.329550	-2.916372	-0.848357
H	-0.213619	-2.958271	0.525128
H	-1.845527	-2.126553	2.031464
H	-3.002095	-2.711600	0.825319
H	-3.949903	0.790538	0.668077
H	-4.396904	-0.747643	1.345483
H	-2.462149	1.235698	2.672410
H	-4.134531	0.939191	3.135819
H	-2.931731	-0.328410	3.345552
H	3.672826	0.449843	1.637893
H	3.432118	-1.035391	0.736640
H	1.498893	0.210170	-4.194012
H	2.584184	0.515313	-2.843999
H	2.753067	-1.406244	3.028305
H	1.313287	-1.461760	2.043875
H	0.890882	-0.158014	4.114395
H	2.228481	0.925678	3.746111
H	0.784256	0.933706	2.741622
H	1.858466	2.636363	-3.922938
H	0.169379	2.259298	-3.588845
H	1.288319	2.585321	-2.257291

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	1.832189
S1	P2	2.074904
P2	O3	1.587944
P2	O4	1.483076
P2	N5	1.688603
O3	C15	1.444237
N5	C11	1.368045
N5	C9	1.464210
N6	C11	1.336097
N6	C10	1.455221
N6	C12	1.451573
N7	C11	1.300345
N7	C19	1.301393
N8	C19	1.162403
C9	H21	1.086239
C9	H20	1.090590
C9	C10	1.523201
C10	H23	1.088753
C10	H22	1.093213
C12	H24	1.088101
C12	C13	1.519119
C12	H25	1.090437
C13	H26	1.090271
C13	H27	1.090265
C13	H28	1.090527
C14	C16	1.518389
C14	H30	1.088548
C14	H29	1.092141
C15	C17	1.507271
C15	H32	1.092227
C15	H31	1.089668
C16	C18	1.519297
C16	H33	1.093891
C16	H34	1.093268
C17	H40	1.090501
C17	H38	1.090667
C17	H39	1.090264
C18	H36	1.091630
C18	H37	1.090579
C18	H35	1.090602

Solvation input


CPCM Dielectric	-0.04227287Eh
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	-1541.04616321	Eh
Nuclear Repulsion	1951.92853194	Eh
Electronic Energy	-3492.97469515	Eh
One Electron Energy	-5994.06820736	Eh
Two Electron Energy	2501.09351221	Eh
Potential Energy	-3077.00015752	Eh
Kinetic Energy	1535.95399431	Eh
Virial Ratio	2.00331531
Dispersion correction	-0.021984228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.57745	1.65000	0.07255
y	-1.69275	-1.17012	-2.86287
z	14.90734	-13.57223	1.33512
μ [Debye]			8.03137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04616321	Eh
Final Single Point Energy	-1541.06814744
CPCM Dielectric	-0.04227287	Eh
Nuclear Repulsion	1951.92853194	Eh
Dispersion correction	-0.021984228	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License