propamocarb_CONF528_water

Title:	propamocarb_CONF528_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397852
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_CONF528_water
O	-2.520950	-0.124835	0.063011
O	-1.144497	1.628312	0.401982
N	3.986194	-0.227079	-0.363554
N	-0.401148	-0.304084	-0.537878
C	1.730218	-0.250042	0.735678
C	3.171565	0.236134	0.750156
C	1.002146	0.052213	-0.566637
C	5.311327	0.349379	-0.264105
C	4.078807	-1.672722	-0.385850
C	-3.646292	0.632109	0.523861
C	-4.855477	-0.276141	0.511462
C	-1.333793	0.487245	0.012685
C	-5.214476	-0.813763	-0.865769
H	1.676138	-1.321568	0.944230
H	1.213728	0.245959	1.561758
H	3.621685	-0.049649	1.716406
H	3.169969	1.329559	0.727620
H	1.095660	1.109780	-0.817026
H	1.450061	-0.499631	-1.390983
H	-0.644037	-1.263790	-0.729891
H	5.252448	1.438610	-0.280117
H	5.923218	0.040545	-1.112512
H	5.844072	0.059115	0.654287
H	4.732257	-1.989137	-1.199673
H	3.104921	-2.129069	-0.563893
H	4.481442	-2.096917	0.547347
H	-3.808082	1.491628	-0.132091
H	-3.460712	1.004775	1.533471
H	-4.703942	-1.100349	1.213259
H	-5.688757	0.310047	0.905775
H	-5.364421	-0.002734	-1.580777
H	-4.440986	-1.469728	-1.265058
H	-6.138159	-1.391128	-0.825439

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	C12	1.336606
O1	C10	1.432390
O2	C12	1.220418
N3	C9	1.448778
N3	C8	1.448507
N3	C6	1.455519
N4	H20	1.008414
N4	C12	1.341323
N4	C7	1.448105
C5	H14	1.092971
C5	H15	1.093246
C5	C6	1.521203
C5	C7	1.522324
C6	H16	1.103594
C6	H17	1.093658
C7	H18	1.090820
C7	H19	1.088442
C8	H23	1.100688
C8	H22	1.090680
C8	H21	1.090939
C9	H24	1.090607
C9	H25	1.090140
C9	H26	1.101323
C10	H28	1.092077
C10	H27	1.093262
C10	C11	1.512349
C11	H29	1.093069
C11	C13	1.521408
C11	H30	1.092454
C13	H31	1.091553
C13	H32	1.089958
C13	H33	1.090031

Solvation input


CPCM Dielectric	-0.02682080Eh
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	-615.05977401	Eh
Nuclear Repulsion	830.04421552	Eh
Electronic Energy	-1445.10398954	Eh
One Electron Energy	-2481.96680073	Eh
Two Electron Energy	1036.86281120	Eh
Potential Energy	-1227.26368891	Eh
Kinetic Energy	612.20391490	Eh
Virial Ratio	2.00466488
Dispersion correction	-0.011345424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.64210	-6.55350	0.08860
y	-5.39641	3.78724	-1.60917
z	-0.09978	0.09056	-0.00922
μ [Debye]			4.09644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05977401	Eh
Final Single Point Energy	-615.07111944
CPCM Dielectric	-0.0268208	Eh
Nuclear Repulsion	830.04421552	Eh
Dispersion correction	-0.011345424	Eh

Report data

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