Imicyafos_CONF350_octanol

Title:	Imicyafos_CONF350_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383057
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_CONF350_octanol
S	1.542726	0.467360	1.114162
P	0.839595	-0.837332	-0.350156
O	0.741890	-0.013660	-1.705871
O	1.566626	-2.129037	-0.393001
N	-0.799301	-1.123670	-0.053353
N	-2.877766	-0.734832	0.569944
N	-1.354737	1.088275	0.170076
N	-2.690772	3.128741	0.490408
C	-1.325668	-2.446985	0.285470
C	-2.823869	-2.169952	0.327069
C	-1.723103	-0.157771	0.234050
C	-4.147925	-0.071858	0.801613
C	-4.911540	0.245977	-0.472244
C	3.076755	-0.390591	1.636884
C	1.789835	0.837673	-2.212252
C	4.255466	-0.219558	0.696199
C	1.369283	2.283361	-2.144080
C	4.695164	1.222778	0.510653
C	-2.114133	2.129360	0.353147
H	-1.062660	-3.185912	-0.465664
H	-0.949019	-2.775201	1.255582
H	-3.323469	-2.713614	1.127021
H	-3.310948	-2.417839	-0.619310
H	-4.732847	-0.741043	1.433392
H	-3.983417	0.828074	1.391449
H	-4.373297	0.953669	-1.102641
H	-5.109142	-0.652559	-1.057330
H	-5.872773	0.693718	-0.218726
H	2.850607	-1.440148	1.814963
H	3.295403	0.057809	2.608643
H	1.958840	0.524778	-3.242418
H	2.723134	0.676532	-1.668542
H	4.029817	-0.677963	-0.269265
H	5.081570	-0.800083	1.117708
H	5.560905	1.283141	-0.149774
H	3.906980	1.837529	0.072565
H	4.974845	1.676976	1.463360
H	0.438522	2.454661	-2.685673
H	1.239883	2.618831	-1.115369
H	2.141040	2.901909	-2.604082

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	1.833729
S1	P2	2.083469
P2	O3	1.589322
P2	O4	1.482873
P2	N5	1.689989
O3	C15	1.442005
N5	C11	1.367103
N5	C9	1.463908
N6	C11	1.333818
N6	C10	1.456524
N6	C12	1.451382
N7	C11	1.300929
N7	C19	1.301559
N8	C19	1.161945
C9	C10	1.524167
C9	H20	1.085997
C9	H21	1.091195
C10	H22	1.088619
C10	H23	1.092853
C12	H25	1.088507
C12	C13	1.518828
C12	H24	1.090453
C13	H26	1.089924
C13	H28	1.090281
C13	H27	1.090293
C14	H30	1.092330
C14	H29	1.088313
C14	C16	1.517729
C15	H31	1.089820
C15	C17	1.507158
C15	H32	1.092078
C16	H33	1.092325
C16	H34	1.094133
C16	C18	1.519242
C17	H39	1.089739
C17	H40	1.090785
C17	H38	1.090405
C18	H37	1.091864
C18	H36	1.091363
C18	H35	1.090557

Solvation input


CPCM Dielectric	-0.04106092Eh
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	-1541.04579683	Eh
Nuclear Repulsion	1925.79769119	Eh
Electronic Energy	-3466.84348802	Eh
One Electron Energy	-5942.07657191	Eh
Two Electron Energy	2475.23308389	Eh
Potential Energy	-3077.00647277	Eh
Kinetic Energy	1535.96067595	Eh
Virial Ratio	2.00331071
Dispersion correction	-0.021247522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12009	-5.19911	-0.07902
y	1.49867	-4.25412	-2.75546
z	-2.78990	2.94876	0.15886
μ [Debye]			7.01832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04579683	Eh
Final Single Point Energy	-1541.06704435
CPCM Dielectric	-0.04106092	Eh
Nuclear Repulsion	1925.79769119	Eh
Dispersion correction	-0.021247522	Eh

Report data

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