propamocarb_CONF125_gas

Title:	propamocarb_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398042
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_CONF125_gas
O	-1.726498	-0.308750	-0.956449
O	-1.365353	1.787890	-0.194460
N	2.889595	-0.892469	0.112395
N	0.316266	0.533860	-1.066791
C	1.881771	1.302488	0.706741
C	2.146874	-0.144012	1.108061
C	1.381282	1.444223	-0.728934
C	2.868843	-2.310044	0.386136
C	4.242366	-0.414409	-0.049937
C	-3.105947	-0.219160	-0.619565
C	-3.375063	-0.518298	0.844355
C	-0.960155	0.762158	-0.687164
C	-4.868670	-0.503392	1.140157
H	1.141013	1.715305	1.395004
H	2.777396	1.918438	0.826898
H	1.185527	-0.646275	1.245127
H	2.641351	-0.163831	2.095105
H	1.042816	2.465580	-0.901569
H	2.193857	1.257775	-1.430832
H	0.581898	-0.397600	-1.339498
H	3.366222	-2.584563	1.329818
H	3.365288	-2.853785	-0.419100
H	1.839235	-2.666948	0.438727
H	4.252279	0.634037	-0.347809
H	4.743130	-0.977519	-0.838758
H	4.849643	-0.507322	0.864860
H	-3.598089	-0.961012	-1.250896
H	-3.503684	0.762838	-0.885592
H	-2.954650	-1.494606	1.098705
H	-2.870185	0.222050	1.466916
H	-5.063535	-0.718735	2.190023
H	-5.307368	0.471023	0.920712
H	-5.404664	-1.247561	0.548549

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	1.422813
O1	C12	1.344113
O2	C12	1.207919
N3	C9	1.443912
N3	C8	1.443913
N3	C6	1.450232
N4	C12	1.351106
N4	H20	1.006254
N4	C7	1.441238
C5	H14	1.092175
C5	C6	1.524369
C5	H15	1.093607
C5	C7	1.527004
C6	H17	1.104154
C6	H16	1.093272
C7	H19	1.089817
C7	H18	1.089740
C8	H23	1.090981
C8	H22	1.091108
C8	H21	1.101491
C9	H24	1.089984
C9	H25	1.090915
C9	H26	1.101940
C10	H28	1.092376
C10	C11	1.518212
C10	H27	1.091388
C11	C13	1.522689
C11	H29	1.092986
C11	H30	1.091146
C13	H31	1.089295
C13	H33	1.091365
C13	H32	1.090916

Total SCF energy

	Value	Units
Total Energy	-615.04649307	Eh
Nuclear Repulsion	866.66521762	Eh
Electronic Energy	-1481.71171069	Eh
One Electron Energy	-2554.87848557	Eh
Two Electron Energy	1073.16677488	Eh
Potential Energy	-1227.29228031	Eh
Kinetic Energy	612.24578724	Eh
Virial Ratio	2.00457448
Dispersion correction	-0.012652843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59398	-3.94902	0.64496
y	-5.95632	5.09485	-0.86147
z	6.50080	-6.39806	0.10274
μ [Debye]			2.74780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04649307	Eh
Final Single Point Energy	-615.05914591
Nuclear Repulsion	866.66521762	Eh
Dispersion correction	-0.012652843	Eh

Report data

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