diethofencarb_CONF13_water

Title:	diethofencarb_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397117
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
diethofencarb_CONF13_water
O	-3.787725	-0.701772	-0.221219
O	2.474921	1.657396	-0.226860
O	3.906033	-0.457580	0.030517
O	-2.441940	1.105422	-0.336519
N	-1.621013	-1.011713	-0.052618
C	-0.232218	-0.826560	-0.027480
C	1.777722	0.506434	-0.107124
C	-4.983791	0.103741	-0.332857
C	2.565836	-0.650667	0.027443
C	0.394343	0.418804	-0.134961
C	0.546685	-1.965466	0.114486
C	1.933190	-1.875318	0.140603
C	-5.365294	0.661821	1.023323
C	-6.050788	-0.805762	-0.902319
C	-2.601820	-0.093256	-0.212540
C	1.794636	2.907832	-0.256368
C	4.747920	-1.601247	0.090824
C	1.315380	3.354382	1.108603
C	6.180767	-1.134703	0.020239
H	-4.795878	0.920358	-1.033147
H	-0.197916	1.311914	-0.242537
H	0.079753	-2.938346	0.205430
H	2.503232	-2.787457	0.251064
H	-1.922840	-1.972249	0.034562
H	-6.268194	1.265243	0.926654
H	-4.587017	1.300998	1.439936
H	-5.572677	-0.139946	1.733870
H	-5.761172	-1.205598	-1.874267
H	-6.267222	-1.639290	-0.232363
H	-6.971765	-0.239387	-1.038638
H	0.974687	2.887397	-0.979766
H	2.533133	3.613099	-0.636822
H	4.525939	-2.277633	-0.741361
H	4.571962	-2.152925	1.020310
H	0.874351	4.347878	1.023057
H	0.557330	2.693290	1.528791
H	2.144555	3.417852	1.813573
H	6.386031	-0.609436	-0.912701
H	6.430954	-0.477180	0.852956
H	6.842444	-1.999026	0.068292

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	C15	1.332943
O1	C8	1.446336
O2	C7	1.350976
O2	C16	1.423815
O3	C9	1.354038
O3	C17	1.421402
O4	C15	1.215632
N5	C6	1.401308
N5	H24	1.010608
N5	C15	1.353189
C6	C11	1.387066
C6	C10	1.398235
C7	C9	1.406455
C7	C10	1.386431
C8	H20	1.092053
C8	C13	1.515329
C8	C14	1.513263
C9	C12	1.383046
C10	H21	1.077028
C11	H22	1.082955
C11	C12	1.389678
C12	H23	1.081271
C13	H27	1.091199
C13	H26	1.089876
C13	H25	1.090271
C14	H28	1.090151
C14	H30	1.089753
C14	H29	1.091079
C16	H31	1.093636
C16	H32	1.089736
C16	C18	1.514014
C17	H34	1.095105
C17	C19	1.508541
C17	H33	1.095128
C18	H36	1.090064
C18	H37	1.090203
C18	H35	1.090348
C19	H39	1.090114
C19	H40	1.089578
C19	H38	1.090145

Solvation input


CPCM Dielectric	-0.03510139Eh
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	-901.91375449	Eh
Nuclear Repulsion	1451.72157849	Eh
Electronic Energy	-2353.63533297	Eh
One Electron Energy	-4112.09945505	Eh
Two Electron Energy	1758.46412208	Eh
Potential Energy	-1799.84030269	Eh
Kinetic Energy	897.92654820	Eh
Virial Ratio	2.00444046
Dispersion correction	-0.015170690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.68880	2.87143	-0.81737
y	2.92408	-4.36209	-1.43801
z	3.21461	-2.99385	0.22076
μ [Debye]			4.24161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.91375449	Eh
Final Single Point Energy	-901.92892518
CPCM Dielectric	-0.03510139	Eh
Nuclear Repulsion	1451.72157849	Eh
Dispersion correction	-0.015170690	Eh

Report data

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