Fenoxycarb_CONF29_octanol

Title:	Fenoxycarb_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351341
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_CONF29_octanol
O	-3.137765	-2.007258	-0.396976
O	2.137913	-1.585877	1.137291
O	-0.828790	1.843485	-0.345958
O	-2.874183	2.012120	0.593932
N	-2.525939	0.768583	-1.269763
C	-4.042905	-0.922890	-0.239383
C	-3.834395	0.156254	-1.290306
C	-1.852029	-1.854978	0.016125
C	0.824680	-1.661850	0.740834
C	-0.858374	-2.378536	-0.807652
C	-1.494832	-1.254100	1.219563
C	0.474824	-2.291827	-0.445073
C	-0.156099	-1.145457	1.569951
C	3.008072	-0.811944	0.428588
C	-2.134899	1.576184	-0.267419
C	2.606406	0.162746	-0.477819
C	4.360522	-1.025922	0.676336
C	-0.251093	2.687528	0.656943
C	3.570852	0.917552	-1.134048
C	5.308613	-0.261790	0.015560
C	4.921530	0.712481	-0.896493
C	-0.398776	4.153313	0.322889
H	-5.040365	-1.345109	-0.368305
H	-4.003891	-0.504280	0.768416
H	-3.974078	-0.268025	-2.284342
H	-4.609387	0.914486	-1.160809
H	-1.134110	-2.856547	-1.739554
H	-2.242264	-0.857838	1.893995
H	1.238052	-2.704984	-1.093185
H	0.118878	-0.664958	2.500710
H	-1.816456	0.385695	-1.875212
H	1.558763	0.344947	-0.678650
H	4.662676	-1.787749	1.384381
H	0.801288	2.406238	0.680591
H	-0.673353	2.459616	1.636533
H	3.252771	1.676274	-1.837771
H	6.358787	-0.434796	0.213470
H	5.664739	1.305134	-1.413318
H	0.120560	4.746617	1.076855
H	0.045177	4.386939	-0.645337
H	-1.441429	4.470438	0.312901

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	C6	1.421256
O1	C8	1.359029
O2	C9	1.373874
O2	C14	1.363235
O3	C18	1.432464
O3	C15	1.335492
O4	C15	1.215939
N5	C7	1.444793
N5	C15	1.345297
N5	H31	1.008235
C6	C7	1.520680
C6	H24	1.091978
C6	H23	1.090787
C7	H26	1.091924
C7	H25	1.089785
C8	C11	1.391728
C8	C10	1.392865
C9	C13	1.384205
C9	C12	1.387676
C10	H27	1.083036
C10	C12	1.384341
C11	H28	1.081913
C11	C13	1.388085
C12	H29	1.083174
C13	H30	1.082961
C14	C17	1.391505
C14	C16	1.390298
C16	H32	1.082167
C16	C19	1.389433
C17	C20	1.385424
C17	H33	1.083054
C18	H34	1.089582
C18	H35	1.090800
C18	C22	1.510605
C19	C21	1.386657
C19	H36	1.082618
C20	C21	1.389560
C20	H37	1.082573
C21	H38	1.081991
C22	H41	1.089859
C22	H39	1.090956
C22	H40	1.090476

Solvation input


CPCM Dielectric	-0.02870253Eh
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	-1015.02409934	Eh
Nuclear Repulsion	1827.50411191	Eh
Electronic Energy	-2842.52821125	Eh
One Electron Energy	-5013.00684039	Eh
Two Electron Energy	2170.47862914	Eh
Potential Energy	-2025.66636999	Eh
Kinetic Energy	1010.64227065	Eh
Virial Ratio	2.00433569
Dispersion correction	-0.021886520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66208	1.79525	0.13317
y	11.68433	-11.40008	0.28425
z	-2.24718	1.13722	-1.10996
μ [Debye]			2.93195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02409934	Eh
Final Single Point Energy	-1015.04598586
CPCM Dielectric	-0.02870253	Eh
Nuclear Repulsion	1827.50411191	Eh
Dispersion correction	-0.021886520	Eh

Report data

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