propamocarb_CONF423_water

Title:	propamocarb_CONF423_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397870
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_CONF423_water
O	-2.112179	-0.520288	0.156714
O	-1.490929	1.523786	0.892183
N	4.014744	-0.617048	0.033596
N	-0.284533	0.402545	-0.674729
C	2.048543	0.932059	0.034469
C	2.711059	-0.311789	-0.540279
C	0.812273	1.344042	-0.755721
C	4.611924	-1.718346	-0.695968
C	3.900590	-0.975286	1.435080
C	-3.328928	-0.465851	0.912679
C	-4.433124	0.276095	0.184863
C	-1.305058	0.548299	0.184471
C	-4.778808	-0.324241	-1.170067
H	1.769356	0.791859	1.081560
H	2.755171	1.764730	0.000474
H	2.851984	-0.155658	-1.613847
H	2.030316	-1.175304	-0.442951
H	0.458564	2.312344	-0.408488
H	1.073672	1.470356	-1.807622
H	-0.187703	-0.480600	-1.152288
H	4.723818	-1.457965	-1.749466
H	4.023957	-2.646693	-0.643675
H	5.605788	-1.935926	-0.303415
H	3.551269	-0.132641	2.030872
H	4.878867	-1.259392	1.824732
H	3.214709	-1.818688	1.610628
H	-3.147630	-0.034260	1.898338
H	-3.609044	-1.509500	1.056871
H	-5.310761	0.245942	0.835727
H	-4.170745	1.331411	0.076877
H	-5.062413	-1.374602	-1.076042
H	-5.616829	0.202891	-1.626085
H	-3.942919	-0.267448	-1.868277

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	1.433501
O1	C12	1.339438
O2	C12	1.219418
N3	C6	1.456746
N3	C9	1.451042
N3	C8	1.449740
N4	C7	1.447743
N4	C12	1.341991
N4	H20	1.008654
C5	C7	1.523973
C5	H15	1.092621
C5	H14	1.092704
C5	C6	1.521979
C6	H16	1.093977
C6	H17	1.103876
C7	H19	1.091229
C7	H18	1.087791
C8	H23	1.090507
C8	H21	1.090952
C8	H22	1.100122
C9	H25	1.090674
C9	H26	1.101171
C9	H24	1.089515
C10	H27	1.091175
C10	H28	1.090165
C10	C11	1.516393
C11	H29	1.093060
C11	H30	1.092793
C11	C13	1.521754
C13	H32	1.090000
C13	H33	1.090611
C13	H31	1.092031

Solvation input


CPCM Dielectric	-0.02690754Eh
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	-615.05953073	Eh
Nuclear Repulsion	839.17676578	Eh
Electronic Energy	-1454.23629651	Eh
One Electron Energy	-2500.03391478	Eh
Two Electron Energy	1045.79761827	Eh
Potential Energy	-1227.25654760	Eh
Kinetic Energy	612.19701687	Eh
Virial Ratio	2.00467580
Dispersion correction	-0.011501219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15261	-5.05876	0.09385
y	-5.58917	4.20508	-1.38410
z	-2.18096	1.33792	-0.84304
μ [Debye]			4.12621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05953073	Eh
Final Single Point Energy	-615.07103195
CPCM Dielectric	-0.02690754	Eh
Nuclear Repulsion	839.17676578	Eh
Dispersion correction	-0.011501219	Eh

Report data

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