propamocarb_CONF468_water

Title:	propamocarb_CONF468_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397863
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_CONF468_water
O	-2.062268	0.309279	0.463761
O	-1.197992	1.340206	-1.345004
N	3.652028	-1.287187	0.370662
N	-0.037620	1.189548	0.606020
C	2.168314	0.632702	-0.421496
C	2.672636	-0.265630	0.708101
C	1.215965	1.704386	0.093292
C	3.126074	-2.278930	-0.543920
C	4.884766	-0.725573	-0.140335
C	-3.305282	0.100001	-0.215675
C	-4.179791	-0.758374	0.670533
C	-1.098967	0.971154	-0.186284
C	-5.544145	-0.979734	0.035939
H	3.007611	1.144173	-0.900178
H	1.670404	0.048545	-1.200502
H	1.822587	-0.770270	1.176091
H	3.110329	0.372264	1.482929
H	1.694356	2.265545	0.897891
H	0.998401	2.425369	-0.692926
H	-0.027269	0.742817	1.510364
H	2.921748	-1.900575	-1.555057
H	2.197678	-2.697554	-0.152412
H	3.835795	-3.101717	-0.646982
H	5.269269	0.027895	0.549001
H	4.794606	-0.257141	-1.130254
H	5.642571	-1.506855	-0.223948
H	-3.135112	-0.395972	-1.173908
H	-3.785754	1.062012	-0.412700
H	-3.691715	-1.720293	0.844148
H	-4.301849	-0.280310	1.645437
H	-5.458937	-1.454874	-0.942706
H	-6.162406	-1.623669	0.660696
H	-6.079772	-0.038701	-0.098595

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	1.431962
O1	C12	1.337380
O2	C12	1.220097
N3	C6	1.454872
N3	C9	1.447816
N3	C8	1.447979
N4	C7	1.448939
N4	C12	1.342348
N4	H20	1.008719
C5	C7	1.523313
C5	C6	1.528833
C5	H14	1.093233
C5	H15	1.093620
C6	H17	1.094917
C6	H16	1.093736
C7	H18	1.091392
C7	H19	1.088710
C8	H22	1.091075
C8	H23	1.091469
C8	H21	1.098772
C9	H26	1.091632
C9	H24	1.091211
C9	H25	1.098862
C10	H28	1.093223
C10	H27	1.092318
C10	C11	1.512263
C11	H29	1.092542
C11	H30	1.092649
C11	C13	1.520911
C13	H32	1.089596
C13	H31	1.091222
C13	H33	1.091118

Solvation input


CPCM Dielectric	-0.02765753Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.05916316	Eh
Nuclear Repulsion	833.43130436	Eh
Electronic Energy	-1448.49046753	Eh
One Electron Energy	-2488.42936772	Eh
Two Electron Energy	1039.93890020	Eh
Potential Energy	-1227.26439925	Eh
Kinetic Energy	612.20523609	Eh
Virial Ratio	2.00466172
Dispersion correction	-0.011340665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81751	-3.63355	0.18395
y	-6.97059	6.64120	-0.32940
z	-0.27055	1.28318	1.01263
μ [Debye]			2.74673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05916316	Eh
Final Single Point Energy	-615.07050383
CPCM Dielectric	-0.02765753	Eh
Nuclear Repulsion	833.43130436	Eh
Dispersion correction	-0.011340665	Eh

Report data

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