propamocarb_CONF416_water

Title:	propamocarb_CONF416_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397873
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_CONF416_water
O	-1.998355	-0.599754	-0.069135
O	-1.347709	1.278872	-1.141196
N	3.912300	-0.601852	0.003223
N	-0.317061	0.573817	0.758102
C	1.996856	1.007610	-0.072095
C	2.646933	-0.193443	0.597576
C	0.786789	1.510200	0.705286
C	3.718714	-1.111752	-1.340641
C	4.512637	-1.634873	0.824652
C	-3.183404	-0.703275	-0.868141
C	-4.310585	0.163642	-0.344710
C	-1.223947	0.480900	-0.227066
C	-4.680194	-0.126628	1.101245
H	2.717912	1.827088	-0.127328
H	1.693767	0.781656	-1.097521
H	1.937513	-1.038974	0.616699
H	2.840435	0.065089	1.642938
H	1.075004	1.733148	1.733650
H	0.430454	2.445806	0.277350
H	-0.239733	-0.202198	1.398055
H	4.668547	-1.463113	-1.744111
H	3.355722	-0.333642	-2.011097
H	3.007881	-1.951127	-1.385413
H	5.476119	-1.933918	0.410615
H	3.891978	-2.540046	0.909694
H	4.690620	-1.260679	1.833392
H	-3.459106	-1.756231	-0.809315
H	-2.962626	-0.477440	-1.912451
H	-4.062417	1.220000	-0.466391
H	-5.172758	-0.021143	-0.990374
H	-5.531385	0.479322	1.412247
H	-4.954840	-1.173658	1.239080
H	-3.860545	0.094921	1.785159

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	1.432993
O1	C12	1.338829
O2	C12	1.219717
N3	C6	1.456436
N3	C8	1.450325
N3	C9	1.449925
N4	C7	1.448478
N4	C12	1.342249
N4	H20	1.008820
C5	C7	1.523542
C5	C6	1.521048
C5	H14	1.092939
C5	H15	1.092894
C6	H17	1.094104
C6	H16	1.103886
C7	H18	1.091012
C7	H19	1.088789
C8	H21	1.090149
C8	H23	1.100835
C8	H22	1.089371
C9	H26	1.090530
C9	H25	1.100812
C9	H24	1.090483
C10	H28	1.091021
C10	H27	1.090041
C10	C11	1.515276
C11	H29	1.091918
C11	H30	1.092872
C11	C13	1.520412
C13	H33	1.090251
C13	H32	1.091192
C13	H31	1.090149

Solvation input


CPCM Dielectric	-0.02717975Eh
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	-615.05968615	Eh
Nuclear Repulsion	846.06583930	Eh
Electronic Energy	-1461.12552546	Eh
One Electron Energy	-2513.84490123	Eh
Two Electron Energy	1052.71937578	Eh
Potential Energy	-1227.27235488	Eh
Kinetic Energy	612.21266873	Eh
Virial Ratio	2.00465037
Dispersion correction	-0.011773440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.61286	-4.62296	-0.01011
y	-4.91771	3.75648	-1.16123
z	2.67777	-1.53203	1.14573
μ [Debye]			4.14654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05968615	Eh
Final Single Point Energy	-615.07145959
CPCM Dielectric	-0.02717975	Eh
Nuclear Repulsion	846.0658393	Eh
Dispersion correction	-0.011773440	Eh

Report data

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