diethofencarb_CONF9_water

Title:	diethofencarb_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397108
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_CONF9_water
O	-3.707300	-0.671786	0.198360
O	2.504003	1.720643	-0.378148
O	3.986301	-0.298698	0.175949
O	-2.379630	1.126035	-0.105138
N	-1.531560	-0.974138	0.212266
C	-0.145687	-0.766874	0.190382
C	1.836844	0.578285	-0.099312
C	-4.908643	0.116806	0.032857
C	2.650870	-0.533362	0.181577
C	0.455232	0.460693	-0.098953
C	0.658175	-1.863791	0.464731
C	2.042483	-1.745248	0.456599
C	-6.004831	-0.621738	0.769317
C	-5.217555	0.290192	-1.440621
C	-2.526253	-0.066182	0.082520
C	1.790199	2.943239	-0.532719
C	4.887740	-1.395620	0.266947
C	1.300425	3.516307	0.780473
C	4.981329	-2.194908	-1.015775
H	-4.757664	1.092437	0.499428
H	-0.155367	1.317884	-0.326620
H	0.212426	-2.825093	0.688965
H	2.629072	-2.626751	0.676253
H	-1.816867	-1.927691	0.387043
H	-6.930294	-0.050296	0.704465
H	-5.765665	-0.746115	1.825679
H	-6.189162	-1.605581	0.335155
H	-5.382166	-0.674210	-1.923629
H	-6.127228	0.880116	-1.554329
H	-4.420450	0.811567	-1.970264
H	0.969928	2.826747	-1.246770
H	2.509046	3.624178	-0.987507
H	4.634967	-2.037707	1.115913
H	5.852794	-0.942104	0.491710
H	0.836387	4.485097	0.593323
H	0.557076	2.885301	1.267178
H	2.127324	3.671004	1.473698
H	5.745930	-2.964000	-0.902456
H	4.047452	-2.695549	-1.270990
H	5.270294	-1.559186	-1.853085

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	1.332309
O1	C8	1.446545
O2	C7	1.351974
O2	C16	1.424131
O3	C9	1.355904
O3	C17	1.422712
O4	C15	1.215769
N5	C15	1.353009
N5	C6	1.401457
N5	H24	1.010550
C6	C11	1.387331
C6	C10	1.397047
C7	C9	1.406164
C7	C10	1.386607
C8	H20	1.091943
C8	C14	1.515463
C8	C13	1.513092
C9	C12	1.383633
C10	H21	1.076773
C11	C12	1.389398
C11	H22	1.083086
C12	H23	1.081380
C13	H25	1.089602
C13	H27	1.091064
C13	H26	1.090216
C14	H30	1.089830
C14	H29	1.090158
C14	H28	1.091084
C16	H31	1.093748
C16	H32	1.089611
C16	C18	1.514186
C17	H33	1.094035
C17	H34	1.089736
C17	C19	1.514264
C18	H37	1.090071
C18	H35	1.090372
C18	H36	1.089779
C19	H40	1.090290
C19	H39	1.089909
C19	H38	1.090394

Solvation input


CPCM Dielectric	-0.03537830Eh
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	-901.91160704	Eh
Nuclear Repulsion	1461.39802007	Eh
Electronic Energy	-2363.30962711	Eh
One Electron Energy	-4131.47534905	Eh
Two Electron Energy	1768.16572194	Eh
Potential Energy	-1799.83992905	Eh
Kinetic Energy	897.92832201	Eh
Virial Ratio	2.00443608
Dispersion correction	-0.015712561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.80559	4.99595	-0.80964
y	0.76238	-2.26181	-1.49943
z	-1.83242	2.02381	0.19139
μ [Debye]			4.35860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.91160704	Eh
Final Single Point Energy	-901.9273196
CPCM Dielectric	-0.0353783	Eh
Nuclear Repulsion	1461.39802007	Eh
Dispersion correction	-0.015712561	Eh

Report data

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