propamocarb_CONF249_water

Title:	propamocarb_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397891
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_CONF249_water
O	-2.330358	-0.560015	-0.730171
O	-1.424594	0.631318	0.963108
N	4.439721	-0.208884	0.489068
N	-0.324738	0.323624	-1.003143
C	1.980869	-0.089589	-0.179815
C	3.281566	0.620897	0.194680
C	0.930168	0.924385	-0.608126
C	4.218792	-1.082129	1.623024
C	4.877133	-0.971421	-0.662184
C	-3.590034	-0.647365	-0.056262
C	-4.456292	0.572444	-0.301330
C	-1.358033	0.167988	-0.163635
C	-5.820528	0.412142	0.351973
H	2.148219	-0.791554	-1.001479
H	1.598904	-0.669494	0.664748
H	3.093823	1.257882	1.064430
H	3.558728	1.296494	-0.620451
H	0.738883	1.638894	0.191954
H	1.302946	1.504128	-1.454140
H	-0.346513	-0.171152	-1.881992
H	3.480318	-1.876352	1.445659
H	3.882611	-0.503544	2.484696
H	5.153572	-1.571069	1.902500
H	4.178573	-1.758149	-0.978572
H	5.829822	-1.457464	-0.445444
H	5.035549	-0.307851	-1.513568
H	-3.446486	-0.822600	1.011934
H	-4.064932	-1.536089	-0.472524
H	-3.965895	1.466956	0.089595
H	-4.575856	0.718699	-1.377532
H	-6.344761	-0.466312	-0.028022
H	-5.735336	0.304703	1.434446
H	-6.449613	1.280158	0.156666

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	1.431282
O1	C12	1.340286
O2	C12	1.220104
N3	C6	1.454828
N3	C9	1.448507
N3	C8	1.448179
N4	C7	1.446285
N4	C12	1.340408
N4	H20	1.008788
C5	C7	1.521698
C5	C6	1.528676
C5	H15	1.093377
C5	H14	1.093569
C6	H16	1.094286
C6	H17	1.094390
C7	H19	1.091240
C7	H18	1.089606
C8	H22	1.090989
C8	H23	1.091322
C8	H21	1.098905
C9	H25	1.091252
C9	H24	1.098648
C9	H26	1.090997
C10	H27	1.091951
C10	H28	1.090244
C10	C11	1.516046
C11	H29	1.092457
C11	H30	1.092656
C11	C13	1.521066
C13	H33	1.089653
C13	H32	1.091123
C13	H31	1.091283

Solvation input


CPCM Dielectric	-0.02723638Eh
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	-615.05878374	Eh
Nuclear Repulsion	824.48450956	Eh
Electronic Energy	-1439.54329330	Eh
One Electron Energy	-2470.71854605	Eh
Two Electron Energy	1031.17525274	Eh
Potential Energy	-1227.26572790	Eh
Kinetic Energy	612.20694416	Eh
Virial Ratio	2.00465829
Dispersion correction	-0.011235448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38244	-4.49242	-0.10998
y	-2.22499	1.51289	-0.71210
z	0.67322	-2.17070	-1.49748
μ [Debye]			4.22400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05878374	Eh
Final Single Point Energy	-615.07001919
CPCM Dielectric	-0.02723638	Eh
Nuclear Repulsion	824.48450956	Eh
Dispersion correction	-0.011235448	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License