Fenoxycarb_CONF87_octanol

Title:	Fenoxycarb_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351294
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF87_octanol
O	-2.931084	-2.096143	0.222734
O	2.117259	-0.404066	-1.190122
O	-1.956073	2.214749	-0.775172
O	-2.900030	1.914162	1.255453
N	-3.522862	0.679490	-0.543213
C	-3.780935	-1.263231	0.998273
C	-4.443197	-0.186965	0.152943
C	-1.673292	-1.659952	-0.056905
C	0.902033	-0.862827	-0.756443
C	-0.839637	-1.067669	0.887156
C	-1.195691	-1.870508	-1.345944
C	0.438079	-0.659918	0.535674
C	0.089284	-1.485659	-1.691987
C	3.212992	-0.441022	-0.376154
C	-2.795045	1.622882	0.079278
C	4.100020	0.623186	-0.475779
C	3.483044	-1.508452	0.472557
C	-1.177801	3.323365	-0.310041
C	5.266224	0.615842	0.275028
C	4.647811	-1.495495	1.227173
C	5.543715	-0.438900	1.133777
C	0.098464	2.898173	0.378133
H	-4.556677	-1.912025	1.407631
H	-3.255073	-0.822964	1.847697
H	-5.074622	-0.652572	-0.603095
H	-5.103643	0.396828	0.797932
H	-1.167609	-0.908545	1.905857
H	-1.835519	-2.337670	-2.084446
H	1.059397	-0.180548	1.281427
H	0.450842	-1.647884	-2.699841
H	-3.318028	0.478868	-1.509011
H	3.878098	1.446214	-1.143904
H	2.800271	-2.345536	0.547836
H	-1.778268	3.965931	0.336240
H	-0.947295	3.890461	-1.211597
H	5.956959	1.444946	0.189914
H	4.856543	-2.325659	1.889707
H	6.451134	-0.439139	1.723132
H	0.680329	3.788354	0.622400
H	-0.092177	2.363078	1.307786
H	0.712518	2.270592	-0.268693

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.360331
O1	C6	1.420370
O2	C9	1.369421
O2	C14	1.365482
O3	C18	1.432160
O3	C15	1.335764
O4	C15	1.216246
N5	C7	1.443050
N5	H31	1.007458
N5	C15	1.344322
C6	C7	1.520369
C6	H24	1.091736
C6	H23	1.091001
C7	H26	1.092252
C7	H25	1.089532
C8	C10	1.391773
C8	C11	1.390704
C9	C12	1.387801
C9	C13	1.386983
C10	H27	1.081960
C10	C12	1.386491
C11	H28	1.083054
C11	C13	1.385285
C12	H29	1.082580
C13	H30	1.082964
C14	C17	1.390196
C14	C16	1.388986
C16	H32	1.083058
C16	C19	1.387010
C17	C20	1.387910
C17	H33	1.082846
C18	H34	1.091389
C18	H35	1.089740
C18	C22	1.511034
C19	C21	1.388140
C19	H36	1.082484
C20	C21	1.388438
C20	H37	1.082448
C21	H38	1.082011
C22	H40	1.089461
C22	H39	1.091172
C22	H41	1.090552

Solvation input


CPCM Dielectric	-0.02963809Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02331129	Eh
Nuclear Repulsion	1807.24241471	Eh
Electronic Energy	-2822.26572600	Eh
One Electron Energy	-4973.08037461	Eh
Two Electron Energy	2150.81464861	Eh
Potential Energy	-2025.66824671	Eh
Kinetic Energy	1010.64493542	Eh
Virial Ratio	2.00433226
Dispersion correction	-0.021401630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50516	0.33605	-0.16911
y	6.35143	-6.33944	0.01199
z	3.91006	-4.31159	-0.40154
μ [Debye]			1.10786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02331129	Eh
Final Single Point Energy	-1015.04471292
CPCM Dielectric	-0.02963809	Eh
Nuclear Repulsion	1807.24241471	Eh
Dispersion correction	-0.021401630	Eh

Report data

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