amicarbazone_CONF1_octanol

Title:	amicarbazone_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402980
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
amicarbazone_CONF1_octanol
O	1.402421	-1.905873	-0.003071
O	0.080349	2.127648	-0.005436
N	2.150944	0.248820	-0.002592
N	-0.110367	-0.211978	-0.001375
N	-1.915565	0.942819	-0.003156
N	-1.147932	-1.104169	0.000574
N	-2.820261	1.978015	-0.004156
C	3.604530	0.029295	0.000618
C	-3.596985	-0.966733	0.001076
C	-2.220156	-0.394704	-0.000260
C	4.047959	-0.724110	-1.251681
C	4.225070	1.424353	-0.005081
C	4.043247	-0.712154	1.261720
C	1.221289	-0.707577	-0.002286
C	-0.553532	1.085421	-0.003857
C	-4.367156	-0.597930	1.268294
C	-4.370638	-0.596636	-1.263691
H	-3.444690	-2.048905	0.000221
H	1.832837	1.209600	-0.001247
H	3.650848	-1.737015	-1.285023
H	3.730485	-0.202037	-2.155998
H	5.136570	-0.796827	-1.275179
H	3.930235	1.998164	0.876278
H	3.931613	1.989716	-0.892254
H	5.312482	1.354580	-0.003854
H	3.644560	-1.724176	1.304255
H	5.131645	-0.786254	1.289432
H	3.723791	-0.180400	2.159675
H	-4.566338	0.471307	1.326229
H	-3.827639	-0.896483	2.167873
H	-5.326986	-1.116233	1.275282
H	-3.830848	-0.888432	-2.165310
H	-4.575610	0.471725	-1.316915
H	-5.327725	-1.119940	-1.271701
H	-2.672206	2.556697	0.813907
H	-2.684620	2.544109	-0.833007

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	C14	1.211909
O2	C15	1.219854
N3	H19	1.012073
N3	C8	1.470073
N3	C14	1.333774
N4	C15	1.371002
N4	N6	1.368411
N4	C14	1.420889
N5	C10	1.371770
N5	C15	1.369478
N5	N7	1.374811
N6	C10	1.285693
N7	H36	1.012845
N7	H35	1.012927
C8	C12	1.526856
C8	C13	1.527284
C8	C11	1.527253
C9	C10	1.490932
C9	C16	1.528077
C9	H18	1.092836
C9	C17	1.528119
C11	H21	1.091393
C11	H22	1.091290
C11	H20	1.088478
C12	H25	1.089649
C12	H24	1.092167
C12	H23	1.092236
C13	H27	1.091269
C13	H26	1.088554
C13	H28	1.091393
C16	H30	1.090621
C16	H31	1.090853
C16	H29	1.089173
C17	H32	1.090612
C17	H34	1.090838
C17	H33	1.089147

Solvation input


CPCM Dielectric	-0.03181403Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-816.84870610	Eh
Nuclear Repulsion	1308.79954451	Eh
Electronic Energy	-2125.64825060	Eh
One Electron Energy	-3709.37798219	Eh
Two Electron Energy	1583.72973159	Eh
Potential Energy	-1630.17211285	Eh
Kinetic Energy	813.32340675	Eh
Virial Ratio	2.00433444
Dispersion correction	-0.015972591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.67583	-4.89234	-1.21650
y	0.69899	1.28179	1.98078
z	0.02763	-0.03084	-0.00321
μ [Debye]			5.90845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.8487061	Eh
Final Single Point Energy	-816.86467869
CPCM Dielectric	-0.03181403	Eh
Nuclear Repulsion	1308.79954451	Eh
Dispersion correction	-0.015972591	Eh

Report data

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