diethofencarb_CONF21_octanol

Title:	diethofencarb_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397124
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_CONF21_octanol
O	-3.771671	-0.733641	0.072469
O	2.413235	1.722068	-0.212531
O	3.910880	-0.360769	-0.216142
O	-2.449634	1.081617	-0.143776
N	-1.601884	-1.038577	-0.018927
C	-0.217290	-0.834053	-0.070233
C	1.760719	0.546189	-0.162515
C	-4.988307	0.044637	0.074811
C	2.581506	-0.596971	-0.149539
C	0.380069	0.429070	-0.125768
C	0.591351	-1.960812	-0.055702
C	1.976444	-1.839530	-0.095515
C	-5.788058	-0.368618	1.291699
C	-5.717224	-0.206681	-1.228404
C	-2.595691	-0.118131	-0.042897
C	1.663840	2.928763	-0.236209
C	4.822622	-1.433213	-0.029079
C	2.637686	4.079100	-0.297107
C	4.947285	-1.860492	1.418156
H	-4.737107	1.103075	0.151988
H	-0.233232	1.314408	-0.136258
H	0.151104	-2.949612	-0.011648
H	2.565971	-2.746290	-0.082329
H	-1.891728	-2.003581	0.057363
H	-6.054568	-1.426610	1.260466
H	-6.712819	0.207400	1.335719
H	-5.236325	-0.177518	2.213096
H	-5.985890	-1.258524	-1.341751
H	-6.637417	0.377920	-1.255557
H	-5.113157	0.090338	-2.086989
H	1.038612	3.005697	0.659903
H	0.998781	2.945621	-1.106402
H	5.779335	-1.048791	-0.383785
H	4.567216	-2.281605	-0.672321
H	3.256078	4.034443	-1.194191
H	2.084926	5.018386	-0.319613
H	3.291752	4.098053	0.575313
H	5.710605	-2.635879	1.498759
H	5.253787	-1.025175	2.048764
H	4.020667	-2.269942	1.821008

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	1.332325
O1	C8	1.444273
O2	C7	1.345723
O2	C16	1.420657
O3	C9	1.351837
O3	C17	1.420001
O4	C15	1.212809
N5	C6	1.400558
N5	H24	1.010476
N5	C15	1.354787
C6	C11	1.386974
C6	C10	1.398357
C7	C9	1.407364
C7	C10	1.386096
C8	H20	1.090573
C8	C13	1.513670
C8	C14	1.514216
C9	C12	1.383102
C10	H21	1.077066
C11	H22	1.083274
C11	C12	1.390963
C12	H23	1.081633
C13	H27	1.090826
C13	H25	1.091490
C13	H26	1.090375
C14	H28	1.091514
C14	H29	1.090528
C14	H30	1.091002
C16	H32	1.095365
C16	C18	1.508430
C16	H31	1.095375
C17	C19	1.514133
C17	H34	1.094880
C17	H33	1.090365
C18	H35	1.090487
C18	H36	1.090096
C18	H37	1.090540
C19	H39	1.090580
C19	H40	1.090211
C19	H38	1.091045

Solvation input


CPCM Dielectric	-0.02845737Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-901.92012238	Eh
Nuclear Repulsion	1446.95215469	Eh
Electronic Energy	-2348.87227707	Eh
One Electron Energy	-4102.34761041	Eh
Two Electron Energy	1753.47533334	Eh
Potential Energy	-1799.86449830	Eh
Kinetic Energy	897.94437592	Eh
Virial Ratio	2.00442761
Dispersion correction	-0.014948999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.64876	2.94785	-0.70092
y	2.17907	-3.52021	-1.34114
z	2.96268	-2.66911	0.29357
μ [Debye]			3.91811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.92012238	Eh
Final Single Point Energy	-901.93507138
CPCM Dielectric	-0.02845737	Eh
Nuclear Repulsion	1446.95215469	Eh
Dispersion correction	-0.014948999	Eh

Report data

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