Fenoxycarb_CONF104_water

Title:	Fenoxycarb_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351281
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_CONF104_water
O	-2.839506	-2.180788	0.428096
O	2.092899	-0.392798	-1.277005
O	-1.749654	1.912708	-0.669384
O	-2.789779	1.781388	1.331405
N	-3.492703	0.567358	-0.455253
C	-3.704522	-1.328206	1.167637
C	-4.388607	-0.293111	0.286954
C	-1.606408	-1.712350	0.075702
C	0.900887	-0.857521	-0.774756
C	-0.784036	-0.987533	0.933381
C	-1.152247	-2.023766	-1.200874
C	0.458312	-0.546247	0.502821
C	0.102359	-1.611959	-1.620285
C	3.215041	-0.384407	-0.490299
C	-2.679042	1.442336	0.166430
C	3.497533	-1.392747	0.424203
C	4.105004	0.663686	-0.685355
C	-0.795573	2.854211	-0.159678
C	4.678267	-1.334946	1.151608
C	5.286616	0.701253	0.040576
C	5.576229	-0.291827	0.966825
C	-1.335615	4.265087	-0.129244
H	-4.471817	-1.973804	1.595740
H	-3.186432	-0.856314	2.004274
H	-5.021726	-0.794073	-0.443628
H	-5.051079	0.303634	0.915789
H	-1.095111	-0.746676	1.940949
H	-1.784219	-2.593358	-1.870532
H	1.071305	0.040232	1.175459
H	0.449406	-1.859708	-2.615410
H	-3.202795	0.243959	-1.366279
H	2.811665	-2.217130	0.572409
H	3.873653	1.439185	-1.404722
H	0.047666	2.783551	-0.845255
H	-0.442898	2.542334	0.824699
H	4.896700	-2.117851	1.866172
H	5.979028	1.518011	-0.116058
H	6.494685	-0.255563	1.537073
H	-2.158444	4.377594	0.575745
H	-0.539908	4.943365	0.180189
H	-1.677096	4.581569	-1.114911

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	1.421995
O1	C8	1.365337
O2	C9	1.374450
O2	C14	1.370467
O3	C18	1.434050
O3	C15	1.335514
O4	C15	1.218354
N5	H31	1.009258
N5	C15	1.346893
N5	C7	1.447039
C6	H24	1.091357
C6	H23	1.090326
C6	C7	1.521511
C7	H25	1.088831
C7	H26	1.091058
C8	C10	1.391858
C8	C11	1.390284
C9	C13	1.386269
C9	C12	1.387432
C10	C12	1.386919
C10	H27	1.081653
C11	H28	1.082712
C11	C13	1.385470
C12	H29	1.082663
C13	H30	1.082633
C14	C16	1.390275
C14	C17	1.388733
C16	C19	1.388017
C16	H32	1.082584
C17	C20	1.387297
C17	H33	1.082779
C18	C22	1.511007
C18	H34	1.089064
C18	H35	1.091167
C19	C21	1.388732
C19	H36	1.082245
C20	C21	1.388532
C20	H37	1.082156
C21	H38	1.081693
C22	H39	1.089364
C22	H41	1.090096
C22	H40	1.090394

Solvation input


CPCM Dielectric	-0.03506304Eh
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	-1015.01677349	Eh
Nuclear Repulsion	1804.15070619	Eh
Electronic Energy	-2819.16747968	Eh
One Electron Energy	-4966.86710618	Eh
Two Electron Energy	2147.69962650	Eh
Potential Energy	-2025.63845308	Eh
Kinetic Energy	1010.62167958	Eh
Virial Ratio	2.00434890
Dispersion correction	-0.020988840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.92426	2.88393	-0.04033
y	8.72761	-8.84673	-0.11912
z	3.07991	-3.43011	-0.35021
μ [Debye]			0.94581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01677349	Eh
Final Single Point Energy	-1015.03776233
CPCM Dielectric	-0.03506304	Eh
Nuclear Repulsion	1804.15070619	Eh
Dispersion correction	-0.020988840	Eh

Report data

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