Fenoxycarb_CONF310_water

Title:	Fenoxycarb_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351198
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_CONF310_water
O	-2.172561	-0.477440	-0.133508
O	3.111043	-1.386650	1.121080
O	-4.105688	3.010492	0.060204
O	-4.648450	1.047154	1.029037
N	-4.203744	1.195963	-1.199129
C	-2.716229	-0.765659	-1.409813
C	-4.129285	-0.223472	-1.451594
C	-0.861837	-0.726294	0.089758
C	1.813557	-1.153972	0.725371
C	-0.065633	-1.521280	-0.729155
C	-0.305156	-0.145667	1.227756
C	1.267056	-1.740604	-0.404274
C	1.026203	-0.352929	1.540644
C	4.127822	-1.327315	0.204775
C	-4.329274	1.692461	0.046143
C	4.121327	-0.448613	-0.872294
C	5.216279	-2.160381	0.429296
C	-4.205617	3.694981	1.316171
C	5.211617	-0.422171	-1.730751
C	6.303228	-2.113930	-0.431036
C	6.305144	-1.250495	-1.518174
C	-2.976167	3.509719	2.175428
H	-2.108750	-0.302372	-2.195274
H	-2.744856	-1.843847	-1.598166
H	-4.533972	-0.427379	-2.442570
H	-4.764457	-0.750503	-0.741786
H	-0.462694	-1.993405	-1.617555
H	-0.918800	0.479857	1.864456
H	1.866687	-2.375306	-1.044460
H	1.451330	0.107927	2.423068
H	-3.834525	1.807862	-1.912034
H	3.282523	0.212671	-1.047255
H	5.210634	-2.838622	1.273236
H	-5.110948	3.391870	1.844068
H	-4.320686	4.742974	1.044060
H	5.204241	0.261304	-2.569745
H	7.148611	-2.765138	-0.251439
H	7.150784	-1.222030	-2.192026
H	-3.069821	4.131744	3.066191
H	-2.848534	2.479109	2.504505
H	-2.073422	3.819280	1.648491

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	1.352691
O1	C6	1.416898
O2	C14	1.370027
O2	C9	1.376297
O3	C15	1.336935
O3	C18	1.433863
O4	C15	1.218349
N5	C15	1.346466
N5	C7	1.443634
N5	H31	1.009444
C6	H24	1.094891
C6	H23	1.095726
C6	C7	1.514080
C7	H25	1.089671
C7	H26	1.088592
C8	C11	1.393578
C8	C10	1.391604
C9	C13	1.387900
C9	C12	1.385243
C10	C12	1.389140
C10	H27	1.081579
C11	C13	1.383247
C11	H28	1.083156
C12	H29	1.082701
C13	H30	1.082494
C14	C17	1.388937
C14	C16	1.390049
C16	C19	1.387941
C16	H32	1.082359
C17	H33	1.082718
C17	C20	1.387006
C18	H35	1.088841
C18	C22	1.511354
C18	H34	1.090952
C19	C21	1.388204
C19	H36	1.082175
C20	C21	1.388306
C20	H37	1.082127
C21	H38	1.081663
C22	H41	1.090156
C22	H40	1.089375
C22	H39	1.090479

Solvation input


CPCM Dielectric	-0.04308638Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02007988	Eh
Nuclear Repulsion	1689.62950235	Eh
Electronic Energy	-2704.64958222	Eh
One Electron Energy	-4738.12429519	Eh
Two Electron Energy	2033.47471296	Eh
Potential Energy	-2025.64754586	Eh
Kinetic Energy	1010.62746599	Eh
Virial Ratio	2.00434642
Dispersion correction	-0.016915826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.29849	5.63534	0.33685
y	6.92578	-6.38659	0.53919
z	-2.09446	-0.29265	-2.38711
μ [Debye]			6.27905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02007988	Eh
Final Single Point Energy	-1015.0369957
CPCM Dielectric	-0.04308638	Eh
Nuclear Repulsion	1689.62950235	Eh
Dispersion correction	-0.016915826	Eh

Report data

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