Imicyafos_CONF435_octanol

Title:	Imicyafos_CONF435_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383052
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_CONF435_octanol
S	2.017499	1.210906	0.518201
P	1.289600	-0.099780	-0.913648
O	1.032683	0.927842	-2.098646
O	2.140501	-1.278395	-1.212505
N	-0.223666	-0.667609	-0.393578
N	-2.270505	-0.681559	0.427776
N	-1.181413	1.399376	-0.101186
N	-2.759506	3.132792	0.647311
C	-0.576316	-2.086883	-0.342252
C	-1.829924	-2.064971	0.525976
C	-1.279190	0.105494	0.002764
C	-3.505965	-0.262564	1.064075
C	-3.360424	0.025124	2.548394
C	3.054220	0.068441	1.503191
C	1.078272	0.534684	-3.487428
C	2.280485	-0.912327	2.364200
C	-0.079083	-0.341869	-3.895411
C	3.224699	-1.725528	3.237928
C	-2.058697	2.266037	0.317364
H	-0.781846	-2.463003	-1.345604
H	0.217734	-2.683161	0.098922
H	-1.613840	-2.325058	1.565319
H	-2.600053	-2.739437	0.154834
H	-3.910714	0.600113	0.538271
H	-4.221418	-1.070383	0.906955
H	-4.333540	0.287407	2.965044
H	-2.991797	-0.845434	3.092269
H	-2.683709	0.858189	2.738549
H	3.641940	0.744539	2.128578
H	3.753239	-0.439061	0.838515
H	2.032949	0.047829	-3.693933
H	1.060170	1.475233	-4.035467
H	1.698940	-1.587933	1.732555
H	1.565829	-0.369629	2.986904
H	3.943954	-2.284422	2.636121
H	3.788759	-1.084880	3.918274
H	2.674287	-2.445638	3.844570
H	-1.038314	0.132931	-3.688741
H	-0.021668	-0.517072	-4.970570
H	-0.053534	-1.316754	-3.405830

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	P2	2.073144
S1	C14	1.830361
P2	O3	1.589413
P2	O4	1.484076
P2	N5	1.697904
O3	C15	1.444080
N5	C9	1.463330
N5	C11	1.367079
N6	C12	1.451480
N6	C10	1.455192
N6	C11	1.335213
N7	C19	1.302272
N7	C11	1.301728
N8	C19	1.162438
C9	H20	1.091066
C9	C10	1.525068
C9	H21	1.086599
C10	H22	1.092965
C10	H23	1.088921
C12	H24	1.088349
C12	C13	1.518930
C12	H25	1.090473
C13	H26	1.090571
C13	H28	1.090000
C13	H27	1.090668
C14	H30	1.089945
C14	H29	1.092535
C14	C16	1.517204
C15	H31	1.091366
C15	H32	1.088718
C15	C17	1.508067
C16	C18	1.521919
C16	H33	1.092526
C16	H34	1.092252
C17	H40	1.091212
C17	H38	1.090079
C17	H39	1.090853
C18	H36	1.091542
C18	H37	1.090654
C18	H35	1.091724

Solvation input


CPCM Dielectric	-0.04443944Eh
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	-1541.04508751	Eh
Nuclear Repulsion	1932.28504775	Eh
Electronic Energy	-3473.33013526	Eh
One Electron Energy	-5954.62924598	Eh
Two Electron Energy	2481.29911071	Eh
Potential Energy	-3076.99008796	Eh
Kinetic Energy	1535.94500044	Eh
Virial Ratio	2.00332049
Dispersion correction	-0.021326225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85716	2.58799	-0.26918
y	-17.07719	13.00119	-4.07599
z	9.28768	-9.09777	0.18991
μ [Debye]			10.39414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04508751	Eh
Final Single Point Energy	-1541.06641374
CPCM Dielectric	-0.04443944	Eh
Nuclear Repulsion	1932.28504775	Eh
Dispersion correction	-0.021326225	Eh

Report data

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