Imicyafos_CONF33_octanol

Title:	Imicyafos_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383060
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_CONF33_octanol
S	1.800216	1.134236	0.171540
P	0.761487	-0.318112	-0.895551
O	0.115260	0.455654	-2.123240
O	1.562161	-1.531694	-1.190994
N	-0.634027	-0.768632	-0.052912
N	-2.430591	-0.583017	1.213985
N	-1.442712	1.366312	0.205009
N	-2.895528	3.240745	0.856762
C	-0.807609	-2.103314	0.522965
C	-2.229211	-2.016736	1.063322
C	-1.555250	0.098307	0.469552
C	-3.677262	-0.078369	1.760572
C	-4.805354	-0.015513	0.745686
C	3.190977	0.137898	0.829635
C	0.824907	1.388183	-2.962559
C	2.826732	-0.774248	1.986515
C	2.049629	0.800482	-3.618697
C	2.257887	-0.050239	3.193881
C	-2.251548	2.311484	0.586694
H	-0.697735	-2.879964	-0.228283
H	-0.083465	-2.275635	1.321297
H	-2.339445	-2.523210	2.020801
H	-2.957270	-2.435096	0.363553
H	-3.945659	-0.746170	2.579654
H	-3.507490	0.896517	2.213579
H	-4.580865	0.669983	-0.071687
H	-5.018669	-0.996384	0.319349
H	-5.714317	0.337794	1.233363
H	3.911017	0.893861	1.150168
H	3.649265	-0.412760	0.010480
H	1.079206	2.274172	-2.378008
H	0.094444	1.687438	-3.712383
H	3.744418	-1.297275	2.271541
H	2.133932	-1.548545	1.648170
H	2.088469	-0.745005	4.017173
H	2.939586	0.723842	3.551750
H	1.303187	0.426939	2.967752
H	1.815170	-0.110601	-4.169196
H	2.445392	1.527229	-4.328996
H	2.843093	0.582590	-2.903340

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	1.833029
S1	P2	2.080134
P2	O3	1.588566
P2	O4	1.483626
P2	N5	1.691292
O3	C15	1.441411
N5	C9	1.463947
N5	C11	1.368650
N6	C12	1.451763
N6	C10	1.455611
N6	C11	1.335891
N7	C19	1.301249
N7	C11	1.300186
N8	C19	1.162400
C9	C10	1.523297
C9	H20	1.086108
C9	H21	1.091519
C10	H22	1.088776
C10	H23	1.093056
C12	H25	1.088320
C12	C13	1.518728
C12	H24	1.090363
C13	H28	1.090352
C13	H26	1.090137
C13	H27	1.090584
C14	H29	1.092098
C14	H30	1.088240
C14	C16	1.517582
C15	H31	1.091487
C15	C17	1.508593
C15	H32	1.088745
C16	H34	1.092696
C16	H33	1.094050
C16	C18	1.518389
C17	H39	1.090557
C17	H40	1.090320
C17	H38	1.089997
C18	H35	1.090510
C18	H36	1.091781
C18	H37	1.091002

Solvation input


CPCM Dielectric	-0.04192211Eh
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	-1541.04560045	Eh
Nuclear Repulsion	1936.91491276	Eh
Electronic Energy	-3477.96051321	Eh
One Electron Energy	-5964.15473299	Eh
Two Electron Energy	2486.19421978	Eh
Potential Energy	-3077.00515404	Eh
Kinetic Energy	1535.95955358	Eh
Virial Ratio	2.00331132
Dispersion correction	-0.021118216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.38125	-0.95532	0.42593
y	-8.12981	5.10955	-3.02027
z	6.98545	-6.19110	0.79436
μ [Debye]			8.01147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04560045	Eh
Final Single Point Energy	-1541.06671867
CPCM Dielectric	-0.04192211	Eh
Nuclear Repulsion	1936.91491276	Eh
Dispersion correction	-0.021118216	Eh

Report data

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