propamocarb_CONF521_octanol

Title:	propamocarb_CONF521_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397936
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_CONF521_octanol
O	-2.481410	-0.026165	-0.251820
O	-1.123146	0.792389	1.350842
N	4.365593	-0.442899	0.257041
N	-0.436506	0.597675	-0.806411
C	1.891880	-0.064637	-0.219345
C	3.300352	0.500828	-0.020189
C	0.920433	1.048011	-0.595488
C	4.185304	-1.171455	1.490979
C	4.658438	-1.324534	-0.848510
C	-3.549270	-0.165215	0.690120
C	-4.774068	-0.647038	-0.056145
C	-1.324687	0.476335	0.193310
C	-5.283925	0.329648	-1.105534
H	1.889894	-0.821165	-1.009595
H	1.542826	-0.553816	0.694216
H	3.273357	1.226905	0.799239
H	3.583431	1.065638	-0.914942
H	0.919354	1.824332	0.171338
H	1.249800	1.528851	-1.518195
H	-0.681548	0.235837	-1.714935
H	3.371039	-1.910926	1.469271
H	3.980422	-0.479386	2.310005
H	5.101661	-1.710788	1.741070
H	3.879399	-2.073134	-1.057030
H	5.582906	-1.872032	-0.652057
H	4.811978	-0.745196	-1.761022
H	-3.753009	0.794449	1.172991
H	-3.269846	-0.880663	1.467792
H	-4.571192	-1.621140	-0.509739
H	-5.549939	-0.817615	0.694411
H	-5.504642	1.304459	-0.665868
H	-4.562426	0.483174	-1.908691
H	-6.203012	-0.038290	-1.563170

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	C10	1.430703
O1	C12	1.337406
O2	C12	1.216712
N3	C6	1.449902
N3	C8	1.444265
N3	C9	1.444050
N4	C7	1.445190
N4	C12	1.342770
N4	H20	1.008161
C5	C7	1.524198
C5	H15	1.093494
C5	C6	1.530754
C5	H14	1.093999
C6	H16	1.095162
C6	H17	1.095320
C7	H19	1.091365
C7	H18	1.091191
C8	H23	1.092308
C8	H21	1.100144
C8	H22	1.091668
C9	H25	1.092240
C9	H26	1.091735
C9	H24	1.100356
C10	C11	1.513009
C10	H28	1.093031
C10	H27	1.093448
C11	C13	1.521541
C11	H30	1.092889
C11	H29	1.093518
C13	H32	1.090501
C13	H31	1.091915
C13	H33	1.090656

Solvation input


CPCM Dielectric	-0.02227974Eh
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	-615.06170453	Eh
Nuclear Repulsion	825.83549113	Eh
Electronic Energy	-1440.89719566	Eh
One Electron Energy	-2473.41289307	Eh
Two Electron Energy	1032.51569741	Eh
Potential Energy	-1227.25862337	Eh
Kinetic Energy	612.19691884	Eh
Virial Ratio	2.00467952
Dispersion correction	-0.011250102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46537	-4.88530	-0.41992
y	-4.44560	3.82926	-0.61634
z	-2.71683	1.30771	-1.40912
μ [Debye]			4.05242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06170453	Eh
Final Single Point Energy	-615.07295463
CPCM Dielectric	-0.02227974	Eh
Nuclear Repulsion	825.83549113	Eh
Dispersion correction	-0.011250102	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License