propamocarb_CONF14_octanol

Title:	propamocarb_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465010
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C9H21N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
propamocarb_CONF14_octanol
O	-1.514333	-0.341970	0.423987
O	-1.155150	-2.529166	0.025286
N	2.319887	0.963504	-0.232886
N	0.543154	-1.103257	0.577171
C	2.662379	-1.460608	-0.626107
C	3.290983	-0.123880	-0.251828
C	1.665590	-1.998761	0.392871
C	2.917326	2.238717	0.110349
C	-0.984677	2.771340	-0.381560
C	-2.892145	-0.482390	0.103530
C	-3.511486	0.885160	0.284984
C	-0.724288	-1.429338	0.310618
C	-2.948073	1.955922	-0.601758
H	2.184626	-1.386110	-1.608429
H	3.465160	-2.194441	-0.729578
H	4.121189	0.086160	-0.942509
H	3.736237	-0.199794	0.745481
H	1.298646	-2.974531	0.078272
H	2.171498	-2.147145	1.351421
H	0.800625	-0.118941	0.618509
H	3.264293	2.224386	1.144915
H	2.173897	3.032496	0.024391
H	3.773338	2.511446	-0.521055
H	-0.281513	2.381339	0.352078
H	-1.304266	3.779001	-0.168783
H	-0.690603	2.580662	-1.401641
H	-3.383400	-1.197232	0.766447
H	-3.019864	-0.825475	-0.926208
H	-4.563224	0.839285	-0.023430
H	-3.511473	1.202035	1.328093
H	-3.396776	2.933516	-0.483217
H	-1.807666	1.995189	-0.011563
H	-2.762841	1.675270	-1.631773
H	1.908282	1.038101	-1.156780

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C12	1.348849
O1	C10	1.421540
O2	C12	1.215186
N3	C8	1.449452
N3	H34	1.014181
N3	C6	1.458009
N4	H20	1.018272
N4	C7	1.447673
N4	C12	1.335585
C5	C6	1.523834
C5	H14	1.094876
C5	H15	1.092554
C5	C7	1.523651
C6	H17	1.094824
C6	H16	1.100181
C7	H18	1.088920
C7	H19	1.093974
C8	H21	1.091292
C8	H22	1.090945
C8	H23	1.098093
C9	H25	1.078328
C9	H24	1.088469
C9	H32	1.190218
C9	H26	1.078612
C10	C11	1.512184
C10	H28	1.092877
C10	H27	1.091691
C11	H30	1.090177
C11	H29	1.096985
C11	C13	1.500092
C13	H33	1.083516
C13	H31	1.082163
C13	H32	1.284679

Solvation input


CPCM Dielectric	-0.11283524Eh
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	-615.41082778	Eh
Nuclear Repulsion	882.51516402	Eh
Electronic Energy	-1497.92599180	Eh
One Electron Energy	-2571.55506212	Eh
Two Electron Energy	1073.62907032	Eh
Potential Energy	-1227.90877788	Eh
Kinetic Energy	612.49795010	Eh
Virial Ratio	2.00475573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.38400	-6.98311	-2.59911
y	14.69190	-9.26671	5.42519
z	-3.08057	1.96042	-1.12015
μ [Debye]			15.55339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.41082778	Eh
Dispersion correction	-0.01370671	Eh
Final Single Point Energy	-615.42453449	Eh
CPCM Dielectric	-0.11283524	Eh
Nuclear Repulsion	882.51516402	Eh

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