propamocarb_CONF187_octanol

Title:	propamocarb_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397996
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_CONF187_octanol
O	-2.301587	1.140172	-0.455686
O	-1.022479	-0.682344	-0.082576
N	3.471531	-0.819687	0.543684
N	-0.235314	1.417584	0.277268
C	2.016648	0.855581	-0.598278
C	3.424120	0.403614	-0.237636
C	1.113579	1.020850	0.617371
C	4.828641	-1.106256	0.950623
C	2.894237	-1.944744	-0.158832
C	-3.412472	0.328238	-0.844948
C	-4.213990	-0.175606	0.339577
C	-1.169924	0.526237	-0.089324
C	-5.430001	-0.962201	-0.127555
H	2.098535	1.811980	-1.122174
H	1.557803	0.161805	-1.307068
H	3.907562	1.191704	0.348182
H	4.010900	0.309872	-1.168966
H	1.072446	0.098729	1.194812
H	1.523237	1.782596	1.282825
H	-0.426294	2.398010	0.141586
H	4.854680	-1.998813	1.578353
H	5.229084	-0.279412	1.540228
H	5.516197	-1.274161	0.105958
H	1.827069	-1.799831	-0.329629
H	2.998012	-2.847937	0.443747
H	3.366373	-2.142196	-1.134835
H	-3.079930	-0.499877	-1.475057
H	-4.028205	0.982891	-1.463381
H	-3.590107	-0.807519	0.975356
H	-4.533993	0.673899	0.948757
H	-6.012883	-1.320756	0.720939
H	-6.091123	-0.350676	-0.744273
H	-5.140616	-1.833904	-0.717318

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	1.338581
O1	C10	1.429975
O2	C12	1.217561
N3	C8	1.445499
N3	C9	1.446565
N3	C6	1.452300
N4	C7	1.446575
N4	C12	1.342529
N4	H20	1.008027
C5	C7	1.523368
C5	C6	1.521616
C5	H14	1.093559
C5	H15	1.092816
C6	H16	1.094525
C6	H17	1.104751
C7	H19	1.091286
C7	H18	1.088778
C8	H22	1.091632
C8	H21	1.091504
C8	H23	1.101991
C9	H25	1.090701
C9	H26	1.102035
C9	H24	1.090421
C10	H28	1.090943
C10	H27	1.092427
C10	C11	1.516374
C11	H29	1.092135
C11	C13	1.521718
C11	H30	1.093234
C13	H33	1.091527
C13	H32	1.091506
C13	H31	1.090071

Solvation input


CPCM Dielectric	-0.02041966Eh
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	-615.06280199	Eh
Nuclear Repulsion	842.00063242	Eh
Electronic Energy	-1457.06343441	Eh
One Electron Energy	-2506.18302423	Eh
Two Electron Energy	1049.11958982	Eh
Potential Energy	-1227.26409002	Eh
Kinetic Energy	612.20128802	Eh
Virial Ratio	2.00467414
Dispersion correction	-0.011789523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.92862	-4.72670	0.20191
y	-5.10347	6.39228	1.28880
z	-0.26547	-0.04554	-0.31102
μ [Debye]			3.40878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06280199	Eh
Final Single Point Energy	-615.07459152
CPCM Dielectric	-0.02041966	Eh
Nuclear Repulsion	842.00063242	Eh
Dispersion correction	-0.011789523	Eh

Report data

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