diphenamid_CONF1_octanol

Title:	diphenamid_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379574
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diphenamid_CONF1_octanol
O	-0.106948	2.037092	1.241902
N	1.598410	2.217936	-0.225413
C	0.011765	0.369562	-0.481036
C	-1.452439	0.095463	-0.219119
C	0.868156	-0.837861	-0.148074
C	0.491072	1.622198	0.257042
C	-2.374680	0.290209	-1.241995
C	1.496534	-0.991854	1.083927
C	-1.908358	-0.376705	1.010051
C	1.009619	-1.843319	-1.102663
C	-3.724131	0.022387	-1.048356
C	2.251376	-2.126753	1.353235
C	-3.254604	-0.643421	1.206969
C	1.761459	-2.976757	-0.834857
C	2.087689	3.449070	0.359111
C	2.301096	1.792855	-1.418724
C	-4.168394	-0.444215	0.179007
C	2.387741	-3.121479	0.396377
H	0.107755	0.546625	-1.555552
H	-2.035022	0.652049	-2.205594
H	1.403387	-0.230843	1.849475
H	-1.211563	-0.557029	1.818652
H	0.526067	-1.733901	-2.066760
H	-4.424286	0.175244	-1.859802
H	2.736559	-2.229291	2.315559
H	-3.592738	-1.011583	2.167327
H	1.862413	-3.745566	-1.590442
H	3.104722	3.316565	0.732938
H	2.102570	4.243118	-0.390499
H	1.457774	3.768495	1.182301
H	1.871586	2.229978	-2.323429
H	3.337153	2.120621	-1.349718
H	2.322936	0.711824	-1.526325
H	-5.218174	-0.658195	0.334228
H	2.980025	-4.002733	0.606710

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	C6	1.224628
N2	C15	1.448017
N2	C16	1.448604
N2	C6	1.346798
C3	C6	1.530879
C3	C4	1.512489
C3	H19	1.093229
C3	C5	1.517280
C4	C7	1.390946
C4	C9	1.393436
C5	C10	1.393628
C5	C8	1.391546
C7	C11	1.389332
C7	H20	1.083891
C8	C12	1.389356
C8	H21	1.083456
C9	C13	1.386468
C9	H22	1.082532
C10	C14	1.386241
C10	H23	1.084102
C11	H24	1.082602
C11	C17	1.386184
C12	H25	1.082582
C12	C18	1.386958
C13	H26	1.082666
C13	C17	1.389749
C14	C18	1.388924
C14	H27	1.082667
C15	H28	1.091632
C15	H30	1.084651
C15	H29	1.092085
C16	H33	1.086592
C16	H32	1.088856
C16	H31	1.092724
C17	H34	1.082552
C18	H35	1.082427

Solvation input


CPCM Dielectric	-0.02800880Eh
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	-750.00138698	Eh
Nuclear Repulsion	1275.18035390	Eh
Electronic Energy	-2025.18174088	Eh
One Electron Energy	-3548.23498458	Eh
Two Electron Energy	1523.05324370	Eh
Potential Energy	-1496.58302307	Eh
Kinetic Energy	746.58163609	Eh
Virial Ratio	2.00458055
Dispersion correction	-0.016343651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.78838	-5.27511	1.51327
y	3.51074	-3.70118	-0.19044
z	-3.94032	2.29228	-1.64804
μ [Debye]			5.70763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-750.00138698	Eh
Final Single Point Energy	-750.01773063
CPCM Dielectric	-0.0280088	Eh
Nuclear Repulsion	1275.1803539	Eh
Dispersion correction	-0.016343651	Eh

Report data

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