propamocarb_CONF3_water

Title:	propamocarb_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465018
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C9H21N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
propamocarb_CONF3_water
O	-1.354010	-0.059623	-0.865010
O	-1.366188	-2.009507	0.279497
N	2.826580	0.746857	-0.698726
N	0.538359	-0.800580	-0.009225
C	2.851412	-1.592471	0.115528
C	3.475563	-0.205780	0.197141
C	1.443838	-1.694439	0.682882
C	3.448030	2.057268	-0.638103
C	-1.538202	2.348845	1.143351
C	-2.759900	-0.130988	-1.077489
C	-3.566095	0.267080	0.141553
C	-0.763767	-1.038174	-0.150486
C	-3.353083	1.673411	0.632092
H	2.860423	-1.940680	-0.921971
H	3.481983	-2.284710	0.676716
H	4.551823	-0.286099	-0.012198
H	3.391680	0.172465	1.220628
H	1.088688	-2.720272	0.586973
H	1.466647	-1.464672	1.752808
H	0.964719	0.043802	-0.388630
H	3.291588	2.500407	0.346285
H	2.993097	2.721212	-1.372305
H	4.529128	2.039140	-0.824706
H	-0.894891	1.846273	1.867509
H	-1.905929	3.294094	1.513542
H	-1.106591	2.367907	0.155403
H	-3.059893	-1.126189	-1.407782
H	-2.954534	0.562592	-1.894539
H	-4.622673	0.262364	-0.148182
H	-3.470619	-0.447734	0.957222
H	-3.978950	1.964465	1.469851
H	-2.309986	1.454973	1.318644
H	-3.330018	2.430775	-0.140168
H	2.928039	0.391479	-1.643557

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C12	1.347773
O1	C10	1.423646
O2	C12	1.221181
N3	C8	1.451569
N3	H34	1.014541
N3	C6	1.459888
N4	H20	1.019172
N4	C7	1.448409
N4	C12	1.331142
C5	C6	1.522871
C5	H14	1.094411
C5	H15	1.091671
C5	C7	1.521037
C6	H16	1.099368
C6	H17	1.094363
C7	H18	1.089800
C7	H19	1.094557
C8	H21	1.090810
C8	H22	1.089421
C8	H23	1.097234
C9	H32	1.193895
C9	H26	1.078282
C9	H25	1.079704
C9	H24	1.091253
C10	H28	1.089269
C10	H27	1.090649
C10	C11	1.514751
C11	H29	1.095594
C11	H30	1.088756
C11	C13	1.504583
C13	H32	1.267722
C13	H33	1.081905
C13	H31	1.085478

Solvation input


CPCM Dielectric	-0.12382935Eh
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	-615.41850687	Eh
Nuclear Repulsion	879.61722295	Eh
Electronic Energy	-1495.03572982	Eh
One Electron Energy	-2566.17421023	Eh
Two Electron Energy	1071.13848041	Eh
Potential Energy	-1227.91225582	Eh
Kinetic Energy	612.49374895	Eh
Virial Ratio	2.00477516

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.81670	-6.74846	-2.93176
y	11.20434	-6.74304	4.46130
z	3.27985	-2.23782	1.04203
μ [Debye]			13.82519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.41850687	Eh
Dispersion correction	-0.01324035	Eh
Final Single Point Energy	-615.43174722	Eh
CPCM Dielectric	-0.12382935	Eh
Nuclear Repulsion	879.61722295	Eh

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