Fenoxycarb_CONF85_octanol

Title:	Fenoxycarb_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351295
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_CONF85_octanol
O	-2.726777	-2.189394	-0.582034
O	2.075076	0.203138	0.672811
O	-1.680330	1.972404	-0.173708
O	-3.331116	1.319387	1.221692
N	-3.278495	0.660745	-0.949762
C	-3.908901	-1.589132	-0.066597
C	-4.310715	-0.345571	-0.847366
C	-1.533308	-1.630869	-0.235512
C	0.926602	-0.469433	0.344944
C	-1.186214	-1.348332	1.080849
C	-0.622361	-1.362255	-1.252608
C	0.042395	-0.769943	1.367428
C	0.601876	-0.780606	-0.969212
C	3.277511	-0.189966	0.160824
C	-2.803216	1.317628	0.126053
C	3.585668	-1.518618	-0.108280
C	4.225363	0.807002	-0.035384
C	-1.054106	2.748703	0.854199
C	4.849576	-1.837766	-0.585145
C	5.486517	0.470861	-0.503592
C	5.804120	-0.850492	-0.787808
C	-1.672199	4.120805	0.990335
H	-4.699945	-2.333468	-0.167370
H	-3.813967	-1.368432	0.998398
H	-4.579937	-0.621730	-1.866143
H	-5.209479	0.070017	-0.386601
H	-1.858544	-1.575219	1.897959
H	-0.884612	-1.587084	-2.279133
H	0.303032	-0.540894	2.393161
H	1.283646	-0.552746	-1.779294
H	-2.702909	0.644145	-1.777102
H	2.857810	-2.303639	0.054192
H	3.974430	1.838017	0.181959
H	-0.013395	2.828830	0.541722
H	-1.070888	2.210581	1.803241
H	5.086984	-2.872953	-0.794618
H	6.220886	1.251765	-0.654778
H	6.786639	-1.108610	-1.160407
H	-1.112067	4.694005	1.730353
H	-1.633982	4.669599	0.048739
H	-2.708816	4.074788	1.323908

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	1.362496
O1	C6	1.422465
O2	C9	1.370708
O2	C14	1.364739
O3	C18	1.432267
O3	C15	1.333964
O4	C15	1.216185
N5	H31	1.008001
N5	C15	1.347132
N5	C7	1.445211
C6	H23	1.090845
C6	H24	1.091758
C6	C7	1.522333
C7	H26	1.092151
C7	H25	1.089335
C8	C10	1.390362
C8	C11	1.391568
C9	C12	1.384775
C9	C13	1.388986
C10	H27	1.082208
C10	C12	1.387855
C11	C13	1.384697
C11	H28	1.083087
C12	H29	1.082831
C13	H30	1.083034
C14	C17	1.389556
C14	C16	1.390214
C16	C19	1.388063
C16	H32	1.082789
C17	H33	1.083142
C17	C20	1.386621
C18	H34	1.089560
C18	C22	1.511038
C18	H35	1.091118
C19	C21	1.388141
C19	H36	1.082522
C20	H37	1.082574
C20	C21	1.388389
C21	H38	1.082034
C22	H39	1.090840
C22	H41	1.089937
C22	H40	1.090522

Solvation input


CPCM Dielectric	-0.02960142Eh
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	-1015.02292620	Eh
Nuclear Repulsion	1808.50690617	Eh
Electronic Energy	-2823.52983236	Eh
One Electron Energy	-4975.61940718	Eh
Two Electron Energy	2152.08957481	Eh
Potential Energy	-2025.66937266	Eh
Kinetic Energy	1010.64644646	Eh
Virial Ratio	2.00433038
Dispersion correction	-0.021370794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.66135	3.83071	0.16935
y	7.04981	-7.10248	-0.05267
z	0.14771	-1.25666	-1.10895
μ [Debye]			2.85456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0229262	Eh
Final Single Point Energy	-1015.04429699
CPCM Dielectric	-0.02960142	Eh
Nuclear Repulsion	1808.50690617	Eh
Dispersion correction	-0.021370794	Eh

Report data

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