propamocarb_CONF507_water

Title:	propamocarb_CONF507_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397856
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_CONF507_water
O	-2.585884	1.019974	-0.843651
O	-1.348166	1.073282	1.050139
N	3.721001	-1.256889	0.003935
N	-0.406469	1.342968	-0.997676
C	1.561502	-0.069755	-0.434453
C	2.990289	-0.001002	0.082147
C	0.966622	1.328609	-0.543140
C	3.134825	-2.263002	0.867657
C	5.100259	-1.034895	0.389945
C	-3.815284	0.840995	-0.128544
C	-4.255945	-0.608024	-0.107996
C	-1.437546	1.128709	-0.165086
C	-3.359590	-1.542505	0.690556
H	1.543402	-0.543950	-1.419030
H	0.935056	-0.673067	0.227125
H	2.978367	0.388613	1.115018
H	3.538138	0.735511	-0.512968
H	1.027883	1.845038	0.415121
H	1.547459	1.922786	-1.248828
H	-0.571114	1.259995	-1.989200
H	3.085881	-1.951832	1.922672
H	3.723968	-3.179416	0.821293
H	2.124330	-2.516492	0.548972
H	5.211392	-0.676710	1.424796
H	5.563314	-0.296899	-0.266333
H	5.671180	-1.959663	0.298918
H	-4.547242	1.444701	-0.665234
H	-3.735029	1.240967	0.883125
H	-5.262590	-0.615807	0.318150
H	-4.358837	-0.971480	-1.133651
H	-3.241349	-1.201255	1.719813
H	-3.790241	-2.543600	0.724494
H	-2.365642	-1.637793	0.251327

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	1.433470
O1	C12	1.338265
O2	C12	1.219767
N3	C9	1.449358
N3	C8	1.449787
N3	C6	1.455098
N4	C7	1.446440
N4	H20	1.008520
N4	C12	1.342473
C5	C7	1.523521
C5	H14	1.092969
C5	C6	1.520866
C5	H15	1.092751
C6	H16	1.103977
C6	H17	1.093962
C7	H19	1.090144
C7	H18	1.090283
C8	H22	1.090437
C8	H21	1.101035
C8	H23	1.089457
C9	H26	1.090611
C9	H24	1.100711
C9	H25	1.090761
C10	H27	1.090073
C10	H28	1.090822
C10	C11	1.514682
C11	H29	1.093158
C11	H30	1.093003
C11	C13	1.521313
C13	H31	1.090781
C13	H32	1.090323
C13	H33	1.090841

Solvation input


CPCM Dielectric	-0.02694333Eh
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	-615.06009323	Eh
Nuclear Repulsion	841.33505162	Eh
Electronic Energy	-1456.39514486	Eh
One Electron Energy	-2504.65968539	Eh
Two Electron Energy	1048.26454054	Eh
Potential Energy	-1227.26403637	Eh
Kinetic Energy	612.20394314	Eh
Virial Ratio	2.00466536
Dispersion correction	-0.011712275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.15073	-8.11973	0.03100
y	-9.08634	9.07243	-0.01391
z	3.15409	-4.23606	-1.08197
μ [Debye]			2.75152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06009323	Eh
Final Single Point Energy	-615.07180551
CPCM Dielectric	-0.02694333	Eh
Nuclear Repulsion	841.33505162	Eh
Dispersion correction	-0.011712275	Eh

Report data

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