Imicyafos_CONF70_octanol

Title:	Imicyafos_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383013
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_CONF70_octanol
S	2.105842	0.758649	0.068285
P	0.984802	-0.732310	-0.849352
O	0.444402	-0.103592	-2.199547
O	1.701455	-2.022475	-0.987652
N	-0.443743	-1.018335	0.018018
N	-2.314891	-0.597609	1.107818
N	-1.136016	1.165905	-0.034422
N	-2.490711	3.183284	0.348175
C	-0.756049	-2.281186	0.685573
C	-2.201519	-2.049929	1.114128
C	-1.345694	-0.055676	0.365723
C	-3.560018	0.039178	1.498900
C	-4.593516	0.096806	0.387263
C	3.338663	-0.265326	0.957777
C	0.726550	1.189637	-2.767754
C	2.811394	-0.963603	2.197786
C	-0.309683	1.465613	-3.826553
C	2.237469	-0.023994	3.243646
C	-1.898014	2.194283	0.203343
H	-0.657355	-3.125529	0.009268
H	-0.099026	-2.435370	1.542983
H	-2.408741	-2.447455	2.106186
H	-2.910588	-2.491058	0.408762
H	-3.946239	-0.534937	2.341328
H	-3.351757	1.034596	1.886986
H	-4.251792	0.695924	-0.456858
H	-4.845163	-0.898364	0.019165
H	-5.509281	0.551957	0.765467
H	4.113226	0.456798	1.224540
H	3.783424	-0.967942	0.255794
H	1.732380	1.179074	-3.190947
H	0.686001	1.956461	-1.993635
H	3.652815	-1.517735	2.624277
H	2.070682	-1.715893	1.916282
H	1.947010	-0.573669	4.139507
H	2.966822	0.731325	3.542631
H	1.351341	0.496581	2.877699
H	-1.312789	1.500032	-3.399850
H	-0.105737	2.436105	-4.279965
H	-0.290069	0.716027	-4.618171

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	1.832913
S1	P2	2.078881
P2	O3	1.584407
P2	O4	1.482310
P2	N5	1.695548
O3	C15	1.440454
N5	C9	1.462176
N5	C11	1.364231
N6	C12	1.452165
N6	C10	1.456752
N6	C11	1.335567
N7	C19	1.301820
N7	C11	1.302437
N8	C19	1.162062
C9	C10	1.525294
C9	H20	1.086298
C9	H21	1.091148
C10	H22	1.088645
C10	H23	1.093122
C12	H25	1.088504
C12	C13	1.518939
C12	H24	1.090165
C13	H28	1.090333
C13	H26	1.090072
C13	H27	1.090498
C14	H30	1.088238
C14	C16	1.517638
C14	H29	1.092050
C15	H31	1.091283
C15	H32	1.090378
C15	C17	1.506983
C16	H33	1.094050
C16	H34	1.092629
C16	C18	1.518578
C17	H40	1.090377
C17	H38	1.090634
C17	H39	1.090427
C18	H36	1.091721
C18	H37	1.090935
C18	H35	1.090448

Solvation input


CPCM Dielectric	-0.04065264Eh
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	-1541.04475119	Eh
Nuclear Repulsion	1941.71989874	Eh
Electronic Energy	-3482.76464993	Eh
One Electron Energy	-5973.55187462	Eh
Two Electron Energy	2490.78722469	Eh
Potential Energy	-3077.00096314	Eh
Kinetic Energy	1535.95621195	Eh
Virial Ratio	2.00331295
Dispersion correction	-0.021335681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.94206	5.63562	-0.30644
y	-3.60144	1.07956	-2.52188
z	7.86282	-6.49652	1.36630
μ [Debye]			7.33191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04475119	Eh
Final Single Point Energy	-1541.06608687
CPCM Dielectric	-0.04065264	Eh
Nuclear Repulsion	1941.71989874	Eh
Dispersion correction	-0.021335681	Eh

Report data

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