Fenoxycarb_CONF341_water

Title:	Fenoxycarb_CONF341_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351179
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_CONF341_water
O	-2.145504	-0.475850	-0.377887
O	2.948943	-2.552542	-0.656217
O	-3.776015	3.093677	1.001704
O	-3.867573	2.174277	-1.053242
N	-4.341753	0.966540	0.819168
C	-3.189638	-1.157461	0.294371
C	-4.447072	-0.324391	0.183859
C	-0.910673	-1.027021	-0.392293
C	1.691391	-2.002221	-0.543617
C	0.077944	-0.306252	-1.064551
C	-0.583056	-2.240288	0.202542
C	1.368621	-0.791550	-1.147743
C	0.721705	-2.717703	0.131857
C	4.046856	-1.791574	-0.353318
C	-3.977739	2.078299	0.156621
C	4.028559	-0.794272	0.614879
C	5.219104	-2.090819	-1.036365
C	-3.493378	4.380955	0.436747
C	5.194281	-0.090142	0.884267
C	6.377520	-1.384505	-0.749269
C	6.371047	-0.377064	0.206352
C	-3.265922	5.340885	1.576647
H	-3.371847	-2.139149	-0.156013
H	-2.933276	-1.313713	1.348176
H	-4.729326	-0.192858	-0.859646
H	-5.254879	-0.883250	0.657105
H	-0.175114	0.635999	-1.534377
H	-1.318980	-2.830900	0.730349
H	2.117493	-0.225483	-1.687527
H	0.971571	-3.660775	0.601164
H	-4.317146	0.986512	1.827936
H	3.122162	-0.563041	1.159473
H	5.221207	-2.871486	-1.786542
H	-4.334516	4.706839	-0.178476
H	-2.609039	4.324894	-0.200357
H	5.177533	0.687545	1.636615
H	7.287865	-1.619841	-1.284835
H	7.274571	0.176962	0.422167
H	-4.138215	5.412031	2.226249
H	-2.404395	5.054228	2.179669
H	-3.072238	6.333650	1.171346

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	1.352333
O1	C6	1.416595
O2	C9	1.377305
O2	C14	1.369757
O3	C15	1.336357
O3	C18	1.433926
O4	C15	1.218654
N5	C15	1.344427
N5	H31	1.009266
N5	C7	1.442641
C6	H23	1.095334
C6	C7	1.512402
C6	H24	1.095738
C7	H26	1.090338
C7	H25	1.088977
C8	C11	1.390388
C8	C10	1.395995
C9	C13	1.381474
C9	C12	1.390997
C10	C12	1.381406
C10	H27	1.082872
C11	C13	1.391159
C11	H28	1.081197
C12	H29	1.082870
C13	H30	1.082620
C14	C16	1.390090
C14	C17	1.389340
C16	C19	1.388264
C16	H32	1.082407
C17	H33	1.082687
C17	C20	1.386806
C18	H35	1.091375
C18	H34	1.091885
C18	C22	1.507506
C19	C21	1.388046
C19	H36	1.082176
C20	H37	1.082101
C20	C21	1.388593
C21	H38	1.081608
C22	H41	1.089663
C22	H39	1.089926
C22	H40	1.089971

Solvation input


CPCM Dielectric	-0.04378845Eh
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	-1015.02168564	Eh
Nuclear Repulsion	1664.16353784	Eh
Electronic Energy	-2679.18522348	Eh
One Electron Energy	-4687.23250552	Eh
Two Electron Energy	2008.04728204	Eh
Potential Energy	-2025.64481724	Eh
Kinetic Energy	1010.62313160	Eh
Virial Ratio	2.00435232
Dispersion correction	-0.015805544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.45306	6.77151	-0.68156
y	11.43924	-11.59284	-0.15360
z	6.27490	-4.25617	2.01873
μ [Debye]			5.42981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02168564	Eh
Final Single Point Energy	-1015.03749118
CPCM Dielectric	-0.04378845	Eh
Nuclear Repulsion	1664.16353784	Eh
Dispersion correction	-0.015805544	Eh

Report data

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