propamocarb_CONF366_octanol

Title:	propamocarb_CONF366_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397967
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_CONF366_octanol
O	-1.959157	-0.184572	0.235086
O	-1.267303	1.960941	0.271394
N	3.268495	-0.910933	0.002366
N	0.108989	0.261287	0.885826
C	2.078040	1.264299	-0.254591
C	2.539189	-0.037203	-0.898310
C	1.300059	1.067421	1.040948
C	4.527390	-0.337548	0.423533
C	3.476208	-2.211945	-0.593026
C	-3.269452	0.228993	-0.163583
C	-4.071870	-1.010068	-0.497242
C	-1.049961	0.776540	0.443800
C	-5.498905	-0.646492	-0.878828
H	2.927077	1.921717	-0.050392
H	1.456312	1.797801	-0.978587
H	3.130436	0.204329	-1.799041
H	1.661630	-0.584100	-1.254991
H	1.926897	0.579664	1.786369
H	1.020989	2.035150	1.457256
H	0.207870	-0.741437	0.918119
H	5.041550	-1.024858	1.097434
H	4.375321	0.592218	0.972731
H	5.209696	-0.121227	-0.414550
H	2.518579	-2.665519	-0.855051
H	3.970115	-2.876332	0.118530
H	4.093125	-2.186567	-1.505496
H	-3.212480	0.887329	-1.034321
H	-3.744940	0.787296	0.648487
H	-3.592791	-1.543512	-1.322668
H	-4.081355	-1.688774	0.359634
H	-6.067885	-1.535084	-1.152647
H	-6.023819	-0.163256	-0.052815
H	-5.526714	0.034897	-1.731432

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	1.339379
O1	C10	1.430680
O2	C12	1.216457
N3	C8	1.446018
N3	C9	1.445776
N3	C6	1.451382
N4	C7	1.446569
N4	C12	1.343145
N4	H20	1.008105
C5	C7	1.523954
C5	H14	1.093051
C5	C6	1.523463
C5	H15	1.093316
C6	H16	1.104186
C6	H17	1.093813
C7	H18	1.089259
C7	H19	1.089813
C8	H23	1.102143
C8	H21	1.091283
C8	H22	1.090508
C9	H26	1.101740
C9	H24	1.091531
C9	H25	1.091635
C10	H27	1.093086
C10	H28	1.094189
C10	C11	1.513432
C11	H29	1.093347
C11	C13	1.521257
C11	H30	1.093146
C13	H33	1.091787
C13	H32	1.091489
C13	H31	1.090097

Solvation input


CPCM Dielectric	-0.01973003Eh
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	-615.06337611	Eh
Nuclear Repulsion	843.49167232	Eh
Electronic Energy	-1458.55504843	Eh
One Electron Energy	-2508.69372949	Eh
Two Electron Energy	1050.13868106	Eh
Potential Energy	-1227.26182055	Eh
Kinetic Energy	612.19844444	Eh
Virial Ratio	2.00467974
Dispersion correction	-0.011697394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79475	-4.15255	0.64219
y	-6.08822	4.77280	-1.31543
z	-4.40176	4.18954	-0.21223
μ [Debye]			3.75963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06337611	Eh
Final Single Point Energy	-615.07507351
CPCM Dielectric	-0.01973003	Eh
Nuclear Repulsion	843.49167232	Eh
Dispersion correction	-0.011697394	Eh

Report data

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