propamocarb_CONF521_water

Title:	propamocarb_CONF521_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397853
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_CONF521_water
O	-2.472190	-0.009914	-0.265499
O	-1.073352	0.714743	1.348722
N	4.374915	-0.424080	0.268360
N	-0.429549	0.620784	-0.828110
C	1.890686	-0.059554	-0.194624
C	3.297110	0.512173	-0.007301
C	0.935216	1.050312	-0.612696
C	4.159178	-1.174837	1.487198
C	4.631308	-1.315102	-0.843600
C	-3.530350	-0.169521	0.687547
C	-4.758519	-0.654082	-0.049845
C	-1.301140	0.459218	0.176873
C	-5.274511	0.317967	-1.100316
H	1.889522	-0.839633	-0.960532
H	1.535106	-0.517431	0.732016
H	3.269751	1.243396	0.806457
H	3.570163	1.072565	-0.907044
H	0.941673	1.851983	0.127774
H	1.278436	1.496085	-1.546522
H	-0.692187	0.309590	-1.750388
H	3.327486	-1.891017	1.436756
H	3.961351	-0.495159	2.317410
H	5.056929	-1.742877	1.737121
H	3.826442	-2.035692	-1.044745
H	5.537790	-1.892666	-0.655009
H	4.795908	-0.739490	-1.755669
H	-3.736199	0.785248	1.178626
H	-3.236642	-0.889829	1.454323
H	-4.558956	-1.630321	-0.499040
H	-5.528715	-0.819488	0.707131
H	-5.466842	1.301943	-0.668633
H	-4.570286	0.447161	-1.922401
H	-6.210098	-0.039969	-1.530346

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	1.432995
O1	C12	1.336838
O2	C12	1.220824
N3	C6	1.454037
N3	C8	1.447669
N3	C9	1.447796
N4	C7	1.446887
N4	C12	1.340062
N4	H20	1.008175
C5	H15	1.093046
C5	C6	1.529703
C5	H14	1.093224
C5	C7	1.522994
C6	H16	1.094366
C6	H17	1.094593
C7	H18	1.091336
C7	H19	1.090204
C8	H23	1.091370
C8	H21	1.098713
C8	H22	1.091031
C9	H25	1.091264
C9	H26	1.091005
C9	H24	1.098871
C10	C11	1.512265
C10	H28	1.092270
C10	H27	1.093214
C11	C13	1.521386
C11	H30	1.092508
C11	H29	1.092998
C13	H32	1.090159
C13	H31	1.091582
C13	H33	1.090122

Solvation input


CPCM Dielectric	-0.02788194Eh
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	-615.05933959	Eh
Nuclear Repulsion	827.20715469	Eh
Electronic Energy	-1442.26649428	Eh
One Electron Energy	-2476.22332864	Eh
Two Electron Energy	1033.95683436	Eh
Potential Energy	-1227.26116586	Eh
Kinetic Energy	612.20182627	Eh
Virial Ratio	2.00466760
Dispersion correction	-0.011277033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.23624	-4.75149	-0.51525
y	-4.35916	3.76719	-0.59197
z	-2.68398	1.13550	-1.54849
μ [Debye]			4.41258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05933959	Eh
Final Single Point Energy	-615.07061663
CPCM Dielectric	-0.02788194	Eh
Nuclear Repulsion	827.20715469	Eh
Dispersion correction	-0.011277033	Eh

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