Imicyafos_CONF245_octanol

Title:	Imicyafos_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383069
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_CONF245_octanol
S	1.782016	1.089419	0.085613
P	0.954043	-0.479657	-0.990649
O	0.466720	0.183320	-2.351829
O	1.831464	-1.671295	-1.093452
N	-0.505603	-0.923579	-0.261622
N	-2.494158	-0.788989	0.679664
N	-1.452073	1.167285	-0.258468
N	-2.966388	3.031480	0.270347
C	-0.839904	-2.313173	0.054679
C	-2.043645	-2.141236	0.975051
C	-1.536934	-0.089251	0.065105
C	-3.675769	-0.256990	1.333115
C	-3.418627	0.236789	2.746124
C	2.895177	0.170839	1.209628
C	1.327020	0.333549	-3.503914
C	2.182669	-0.588667	2.313303
C	2.183260	1.574036	-3.438462
C	3.185085	-1.239147	3.255749
C	-2.295567	2.106733	0.055145
H	-1.094440	-2.859446	-0.854237
H	-0.015894	-2.820223	0.549385
H	-1.767922	-2.232050	2.028739
H	-2.831071	-2.862418	0.761450
H	-4.105949	0.531070	0.718071
H	-4.410989	-1.062531	1.345561
H	-4.351101	0.594142	3.183788
H	-3.036225	-0.558171	3.387259
H	-2.706015	1.061788	2.764330
H	3.530182	0.953108	1.631137
H	3.537978	-0.478739	0.616621
H	0.642801	0.384308	-4.349619
H	1.938173	-0.562344	-3.626350
H	1.537273	-1.358316	1.883129
H	1.533084	0.093727	2.865856
H	3.829925	-0.496131	3.728621
H	2.675837	-1.786254	4.049781
H	3.826463	-1.947284	2.728098
H	2.682724	1.702921	-4.399667
H	1.583452	2.465423	-3.252751
H	2.953010	1.507798	-2.670976

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	1.829297
S1	P2	2.075061
P2	O4	1.483387
P2	N5	1.690891
P2	O3	1.590545
O3	C15	1.445678
N5	C9	1.463822
N5	C11	1.366198
N6	C12	1.451284
N6	C10	1.455606
N6	C11	1.335513
N7	C19	1.300922
N7	C11	1.300301
N8	C19	1.162527
C9	H21	1.086658
C9	H20	1.090565
C9	C10	1.525005
C10	H23	1.088930
C10	H22	1.092945
C12	C13	1.518728
C12	H24	1.088289
C12	H25	1.090688
C13	H28	1.090308
C13	H26	1.090302
C13	H27	1.090526
C14	H30	1.089404
C14	H29	1.092175
C14	C16	1.517437
C15	H31	1.089013
C15	C17	1.508721
C15	H32	1.091386
C16	C18	1.521896
C16	H33	1.092678
C16	H34	1.092217
C17	H40	1.089007
C17	H38	1.090867
C17	H39	1.090334
C18	H37	1.091439
C18	H36	1.090480
C18	H35	1.091558

Solvation input


CPCM Dielectric	-0.04258517Eh
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	-1541.04538887	Eh
Nuclear Repulsion	1923.32690757	Eh
Electronic Energy	-3464.37229644	Eh
One Electron Energy	-5936.95825093	Eh
Two Electron Energy	2472.58595449	Eh
Potential Energy	-3077.00267085	Eh
Kinetic Energy	1535.95728197	Eh
Virial Ratio	2.00331266
Dispersion correction	-0.020571598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60608	-4.18679	0.41929
y	-8.41629	5.03609	-3.38020
z	13.29899	-12.29727	1.00172
μ [Debye]			9.02427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04538887	Eh
Final Single Point Energy	-1541.06596047
CPCM Dielectric	-0.04258517	Eh
Nuclear Repulsion	1923.32690757	Eh
Dispersion correction	-0.020571598	Eh

Report data

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