propamocarb_CONF350_octanol

Title:	propamocarb_CONF350_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397973
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_CONF350_octanol
O	-1.869161	-0.134536	0.280354
O	-1.197395	2.006803	0.066728
N	3.053878	-0.962807	0.020275
N	0.168139	0.413044	0.938334
C	2.130832	1.332780	-0.286447
C	2.456719	-0.019405	-0.907219
C	1.354458	1.235221	1.022039
C	4.354859	-0.529739	0.479699
C	3.132598	-2.283035	-0.564787
C	-3.168124	0.197469	-0.217273
C	-3.952261	-1.089146	-0.360985
C	-0.976872	0.856562	0.395132
C	-5.365229	-0.815425	-0.852815
H	3.039242	1.912190	-0.101634
H	1.555188	1.906720	-1.017216
H	3.096102	0.141921	-1.792841
H	1.531355	-0.464069	-1.283772
H	1.983063	0.807987	1.802234
H	1.076376	2.232794	1.363308
H	0.278993	-0.578918	1.076817
H	5.082797	-0.396251	-0.336869
H	4.768503	-1.264866	1.171963
H	4.288940	0.415289	1.020010
H	3.776249	-2.333098	-1.457391
H	2.138512	-2.626823	-0.856064
H	3.525708	-2.994589	0.163548
H	-3.087682	0.702174	-1.183732
H	-3.670431	0.878182	0.476477
H	-3.438877	-1.752877	-1.061796
H	-3.991156	-1.607334	0.600804
H	-5.363427	-0.301588	-1.816049
H	-5.920046	-1.745126	-0.980004
H	-5.922140	-0.195170	-0.148059

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	1.338517
O1	C10	1.430093
O2	C12	1.216361
N3	C8	1.446088
N3	C9	1.446201
N3	C6	1.451500
N4	C7	1.445799
N4	C12	1.342694
N4	H20	1.007698
C5	C7	1.524602
C5	H14	1.093197
C5	C6	1.523143
C5	H15	1.093067
C6	H16	1.104157
C6	H17	1.093534
C7	H18	1.089210
C7	H19	1.090388
C8	H21	1.102042
C8	H22	1.091211
C8	H23	1.090577
C9	H24	1.101606
C9	H25	1.091439
C9	H26	1.091474
C10	H27	1.093271
C10	H28	1.094062
C10	C11	1.513573
C11	H30	1.093192
C11	H29	1.093269
C11	C13	1.520953
C13	H31	1.091719
C13	H32	1.090111
C13	H33	1.091580

Solvation input


CPCM Dielectric	-0.01939008Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06323373	Eh
Nuclear Repulsion	850.20586354	Eh
Electronic Energy	-1465.26909727	Eh
One Electron Energy	-2522.13729489	Eh
Two Electron Energy	1056.86819763	Eh
Potential Energy	-1227.26862805	Eh
Kinetic Energy	612.20539432	Eh
Virial Ratio	2.00466811
Dispersion correction	-0.011952847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38046	-3.71060	0.66986
y	-6.94389	5.60664	-1.33726
z	-3.98630	3.93964	-0.04665
μ [Debye]			3.80349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06323373	Eh
Final Single Point Energy	-615.07518657
CPCM Dielectric	-0.01939008	Eh
Nuclear Repulsion	850.20586354	Eh
Dispersion correction	-0.011952847	Eh

Report data

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