propamocarb_CONF378_octanol

Title:	propamocarb_CONF378_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397966
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF378_octanol
O	-2.031177	0.263551	0.457757
O	-1.199174	2.185817	-0.370204
N	2.891001	-1.106374	0.151003
N	0.110899	0.717216	0.763532
C	2.028424	1.034833	-0.789675
C	2.238243	-0.462572	-0.974294
C	1.363552	1.401290	0.531933
C	2.847053	-2.545517	0.022703
C	4.251366	-0.650552	0.329562
C	-3.349581	0.617366	0.030302
C	-4.238611	-0.593115	0.208345
C	-1.046972	1.137608	0.229220
C	-3.856110	-1.772419	-0.673881
H	2.974947	1.577255	-0.859240
H	1.417613	1.394664	-1.621983
H	2.789731	-0.629596	-1.916060
H	1.263243	-0.938602	-1.110959
H	2.021215	1.158976	1.365772
H	1.195447	2.477488	0.575706
H	0.146819	-0.205381	1.167483
H	3.389393	-2.927326	-0.856965
H	1.813020	-2.886522	-0.053933
H	3.283217	-3.016184	0.905787
H	4.896769	-0.853642	-0.540563
H	4.699935	-1.143783	1.193749
H	4.287184	0.422282	0.521587
H	-3.340665	0.930679	-1.016900
H	-3.717408	1.455604	0.628494
H	-4.251397	-0.891085	1.260460
H	-5.256412	-0.272453	-0.028383
H	-2.861463	-2.154372	-0.441998
H	-4.557944	-2.597077	-0.544991
H	-3.867139	-1.495622	-1.730071

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	C12	1.335988
O1	C10	1.430417
O2	C12	1.217052
N3	C9	1.445770
N3	C8	1.445519
N3	C6	1.451505
N4	C12	1.342715
N4	H20	1.007796
N4	C7	1.445937
C5	C7	1.524137
C5	C6	1.523263
C5	H15	1.093300
C5	H14	1.093145
C6	H17	1.093575
C6	H16	1.104065
C7	H18	1.089277
C7	H19	1.090127
C8	H21	1.101693
C8	H22	1.091504
C8	H23	1.091606
C9	H25	1.091472
C9	H24	1.102229
C9	H26	1.090472
C10	H27	1.093104
C10	H28	1.093514
C10	C11	1.512395
C11	H30	1.093061
C11	H29	1.093570
C11	C13	1.521640
C13	H31	1.090404
C13	H33	1.091914
C13	H32	1.090525

Solvation input


CPCM Dielectric	-0.01952792Eh
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	-615.06315970	Eh
Nuclear Repulsion	858.17101755	Eh
Electronic Energy	-1473.23417725	Eh
One Electron Energy	-2538.08932315	Eh
Two Electron Energy	1064.85514591	Eh
Potential Energy	-1227.27269274	Eh
Kinetic Energy	612.20953304	Eh
Virial Ratio	2.00466119
Dispersion correction	-0.012201560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.94442	-5.42258	0.52184
y	-10.00948	8.65455	-1.35493
z	-2.70922	3.00168	0.29246
μ [Debye]			3.76468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0631597	Eh
Final Single Point Energy	-615.07536126
CPCM Dielectric	-0.01952792	Eh
Nuclear Repulsion	858.17101755	Eh
Dispersion correction	-0.012201560	Eh

Report data

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