mepronil_CONF2_octanol

Title:	mepronil_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422274
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
mepronil_CONF2_octanol
O	-2.803242	0.774746	0.125993
O	3.085475	-1.839786	-1.102408
N	0.928696	-2.233885	-0.638129
C	-2.048898	1.947311	-0.200889
C	-2.221648	-0.438373	0.127719
C	-0.383086	-1.959340	-0.218504
C	1.969924	-0.167861	0.151150
C	-0.928730	-0.681569	-0.322570
C	2.243759	1.035754	-0.508623
C	-2.001068	2.157303	-1.704163
C	-2.722301	3.101581	0.512185
C	2.046322	-1.463723	-0.586260
C	-2.995578	-1.493266	0.615832
C	-1.151092	-3.010836	0.266593
C	1.650420	-0.181115	1.504561
C	-2.458057	-2.765745	0.665040
C	2.155730	2.214482	0.227718
C	2.574880	1.084962	-1.972010
C	1.591056	1.001426	2.223850
C	1.834806	2.203863	1.577626
H	-1.030989	1.844582	0.195174
H	-0.339761	0.109614	-0.757745
H	1.081760	-3.159738	-1.016857
H	-1.559721	1.313447	-2.236345
H	-3.003130	2.317736	-2.105950
H	-1.401325	3.037765	-1.937854
H	-2.732585	2.950098	1.592155
H	-3.750535	3.235690	0.171249
H	-2.181436	4.026915	0.312751
H	-4.007235	-1.305927	0.952768
H	-0.732473	-4.006562	0.339323
H	1.443185	-1.120772	2.001841
H	-3.060958	-3.582359	1.040445
H	2.341975	3.159828	-0.267620
H	1.810266	0.597401	-2.581014
H	2.654095	2.115466	-2.315186
H	3.520572	0.590434	-2.192162
H	1.344910	0.983226	3.277293
H	1.775281	3.137148	2.122755

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	C5	1.345330
O1	C4	1.432060
O2	C12	1.219701
N3	C6	1.404362
N3	C12	1.358281
N3	H23	1.011962
C4	C10	1.518623
C4	H21	1.097068
C4	C11	1.514690
C5	C8	1.390518
C5	C13	1.396432
C6	C14	1.389531
C6	C8	1.393290
C7	C12	1.492940
C7	C15	1.390676
C7	C9	1.399634
C8	H22	1.078069
C9	C17	1.392604
C9	C18	1.501188
C10	H24	1.090916
C10	H26	1.090650
C10	H25	1.091467
C11	H28	1.091553
C11	H29	1.090207
C11	H27	1.090591
C13	C16	1.382228
C13	H30	1.082623
C14	H31	1.082590
C14	C16	1.388160
C15	H32	1.083139
C15	C19	1.385389
C16	H33	1.082255
C17	C20	1.387572
C17	H34	1.083386
C18	H35	1.092354
C18	H36	1.089029
C18	H37	1.089660
C19	H38	1.081971
C19	C20	1.386677
C20	H39	1.082465

Solvation input


CPCM Dielectric	-0.02555712Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-864.55940701	Eh
Nuclear Repulsion	1562.29021489	Eh
Electronic Energy	-2426.84962189	Eh
One Electron Energy	-4276.31246890	Eh
Two Electron Energy	1849.46284701	Eh
Potential Energy	-1725.27255501	Eh
Kinetic Energy	860.71314800	Eh
Virial Ratio	2.00446869
Dispersion correction	-0.020559203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.30176	6.12345	-1.17831
y	15.27195	-14.31804	0.95391
z	-3.23529	3.60174	0.36644
μ [Debye]			3.96442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.55940701	Eh
Final Single Point Energy	-864.57996621
CPCM Dielectric	-0.02555712	Eh
Nuclear Repulsion	1562.29021489	Eh
Dispersion correction	-0.020559203	Eh

Report data

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