dymron_CONF19_octanol

Title:	dymron_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379557
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF19_octanol
O	0.933720	0.376592	-2.062298
N	0.421609	-0.542223	-0.052760
N	-1.225212	0.337949	-1.433450
C	1.780273	-0.939242	0.310532
C	2.715806	0.268728	0.315109
C	2.259414	-2.068209	-0.603691
C	1.698981	-1.478807	1.742173
C	2.291046	1.465923	0.891300
C	4.013354	0.205691	-0.182649
C	0.103797	0.060370	-1.217716
C	3.133735	2.563800	0.966210
C	4.862063	1.304101	-0.107855
C	4.427720	2.488146	0.466180
C	-2.362795	-0.043071	-0.711252
C	-2.536909	-1.326353	-0.197844
C	-3.400421	0.878477	-0.566408
C	-4.756103	-0.753196	0.602996
C	-3.712428	-1.660818	0.461830
C	-4.576710	0.522139	0.068534
C	-6.036104	-1.123524	1.291943
H	1.516010	-2.865900	-0.612331
H	2.414589	-1.739153	-1.630495
H	3.193371	-2.499798	-0.243699
H	1.319801	-0.725369	2.434996
H	2.687175	-1.779930	2.087986
H	1.044188	-2.351552	1.794563
H	-0.284854	-0.630434	0.661178
H	1.284010	1.549469	1.282911
H	4.383479	-0.700525	-0.642910
H	2.778229	3.482504	1.415630
H	5.866021	1.229223	-0.506664
H	5.087932	3.343878	0.522746
H	-1.773370	-2.081990	-0.330368
H	-3.284318	1.880635	-0.962200
H	-3.822490	-2.665534	0.852810
H	-5.369796	1.255899	0.155989
H	-6.199701	-0.520037	2.186822
H	-6.040415	-2.170005	1.595407
H	-6.898167	-0.965365	0.641210
H	-1.379252	0.981542	-2.195846

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	C10	1.225597
N2	H27	1.008255
N2	C10	1.349535
N2	C4	1.461360
N3	C10	1.374720
N3	H40	1.009548
N3	C14	1.400300
C4	C7	1.532101
C4	C6	1.529688
C4	C5	1.527886
C5	C9	1.391175
C5	C8	1.394881
C6	H23	1.090018
C6	H22	1.089350
C6	H21	1.090429
C7	H26	1.092329
C7	H24	1.091536
C7	H25	1.089398
C8	H28	1.083725
C8	C11	1.386027
C9	C12	1.390110
C9	H29	1.081693
C11	H30	1.082765
C11	C13	1.389299
C12	H31	1.082861
C12	C13	1.385688
C13	H32	1.082292
C14	C16	1.395313
C14	C15	1.393096
C15	H33	1.082378
C15	C18	1.388842
C16	H34	1.083721
C16	C19	1.383396
C17	C18	1.390310
C17	C20	1.500064
C17	C19	1.394385
C18	H35	1.083713
C19	H36	1.083991
C20	H37	1.091682
C20	H39	1.091614
C20	H38	1.089602

Solvation input


CPCM Dielectric	-0.03271467Eh
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	-844.71448936	Eh
Nuclear Repulsion	1491.26017013	Eh
Electronic Energy	-2335.97465950	Eh
One Electron Energy	-4106.37269196	Eh
Two Electron Energy	1770.39803246	Eh
Potential Energy	-1685.53874572	Eh
Kinetic Energy	840.82425635	Eh
Virial Ratio	2.00462669
Dispersion correction	-0.018259370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.18546	1.62306	-1.56240
y	-7.44021	6.78244	-0.65776
z	8.14225	-6.48585	1.65640
μ [Debye]			6.02434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.71448936	Eh
Final Single Point Energy	-844.73274873
CPCM Dielectric	-0.03271467	Eh
Nuclear Repulsion	1491.26017013	Eh
Dispersion correction	-0.018259370	Eh

Report data

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