propamocarb_CONF547_water

Title:	propamocarb_CONF547_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397849
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_CONF547_water
O	-2.160363	0.740622	1.086608
O	-1.503177	1.634425	-0.886433
N	3.204915	-1.185824	-0.415408
N	-0.099945	1.514721	0.894873
C	1.788779	0.867699	-0.614600
C	2.349202	-0.230918	0.275863
C	1.081915	1.958089	0.182315
C	2.458571	-1.947827	-1.397488
C	3.782240	-2.094993	0.555329
C	-3.438087	0.344752	0.572538
C	-3.469187	-1.132522	0.236704
C	-1.269114	1.310384	0.265857
C	-2.508932	-1.560439	-0.862902
H	2.605101	1.341352	-1.165722
H	1.098809	0.463926	-1.359200
H	1.521224	-0.751132	0.788108
H	2.947400	0.238218	1.062917
H	1.764016	2.375661	0.923786
H	0.805961	2.779324	-0.477934
H	0.033689	1.070978	1.790485
H	3.110540	-2.684522	-1.867333
H	2.079309	-1.305904	-2.191051
H	1.602509	-2.487987	-0.964447
H	4.451987	-2.799210	0.060489
H	3.028935	-2.681560	1.103908
H	4.370295	-1.542932	1.289425
H	-3.711281	0.950696	-0.291884
H	-4.150397	0.563590	1.368168
H	-3.282025	-1.714885	1.142511
H	-4.495363	-1.359319	-0.064073
H	-1.464661	-1.433226	-0.572352
H	-2.646716	-2.616543	-1.095574
H	-2.674492	-0.997898	-1.782486

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	1.338875
O1	C10	1.433025
O2	C12	1.219656
N3	C6	1.456690
N3	C8	1.449882
N3	C9	1.449904
N4	C7	1.449520
N4	C12	1.343269
N4	H20	1.008408
C5	C7	1.524362
C5	C6	1.521170
C5	H14	1.092915
C5	H15	1.092484
C6	H17	1.094250
C6	H16	1.103886
C7	H18	1.090600
C7	H19	1.089269
C8	H21	1.090201
C8	H22	1.088874
C8	H23	1.100972
C9	H24	1.090573
C9	H26	1.090631
C9	H25	1.101121
C10	H28	1.090093
C10	C11	1.515286
C10	H27	1.090426
C11	H30	1.093134
C11	H29	1.093006
C11	C13	1.521294
C13	H31	1.091377
C13	H33	1.090641
C13	H32	1.090173

Solvation input


CPCM Dielectric	-0.02726397Eh
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	-615.05957633	Eh
Nuclear Repulsion	867.61266302	Eh
Electronic Energy	-1482.67223935	Eh
One Electron Energy	-2556.98482408	Eh
Two Electron Energy	1074.31258473	Eh
Potential Energy	-1227.25982562	Eh
Kinetic Energy	612.20024929	Eh
Virial Ratio	2.00467057
Dispersion correction	-0.012833792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.40123	-6.22505	0.17618
y	-11.78164	10.88622	-0.89541
z	-1.96980	3.38916	1.41935
μ [Debye]			4.28907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05957633	Eh
Final Single Point Energy	-615.07241012
CPCM Dielectric	-0.02726397	Eh
Nuclear Repulsion	867.61266302	Eh
Dispersion correction	-0.012833792	Eh

Report data

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