phenmedipham_CONF19_octanol

Title:	phenmedipham_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402740
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
phenmedipham_CONF19_octanol
O	-0.169917	-0.398911	-0.650407
O	-1.361716	-1.309833	1.039887
O	6.103099	1.271591	0.234116
O	3.982680	1.908373	-0.146533
N	-2.278789	0.163221	-0.456480
N	4.552497	-0.285263	0.193322
C	-3.616187	0.246590	-0.055538
C	-5.715531	1.439079	-0.338591
C	-4.368837	1.275610	-0.628173
C	3.342115	-0.955943	0.031272
C	0.980528	-1.094255	-0.350778
C	-4.227254	-0.635057	0.831729
C	-6.319133	0.550252	0.551149
C	2.117608	-0.321757	-0.174776
C	-5.575641	-0.467387	1.122446
C	-6.508990	2.544775	-0.968835
C	3.384904	-2.351122	0.084161
C	1.007735	-2.477564	-0.316938
C	2.230316	-3.092012	-0.087998
C	-1.292721	-0.589007	0.077997
C	4.800870	1.044465	0.072754
C	6.536516	2.625519	0.134087
H	-3.888105	1.962017	-1.317498
H	-3.682925	-1.445558	1.289139
H	-7.370252	0.655388	0.792463
H	2.033743	0.752800	-0.215108
H	-6.049542	-1.156888	1.809692
H	-2.016029	0.758292	-1.228836
H	4.328015	-2.858135	0.249463
H	0.117089	-3.068153	-0.478838
H	-7.317954	2.148426	-1.585336
H	-6.969539	3.182926	-0.212805
H	-5.890154	3.178036	-1.603953
H	2.284224	-4.172043	-0.053108
H	5.355520	-0.872726	0.366141
H	6.090834	3.250248	0.908434
H	6.315702	3.048876	-0.845856
H	7.614041	2.601956	0.274814

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	C20	1.351813
O1	C11	1.377245
O2	C20	1.203986
O3	C22	1.425124
O3	C21	1.331700
O4	C21	1.209900
N5	C20	1.350497
N5	C7	1.398692
N5	H28	1.009795
N6	C21	1.358088
N6	H35	1.009864
N6	C10	1.393232
C7	C12	1.392102
C7	C9	1.397596
C8	C13	1.394986
C8	C16	1.499783
C8	C9	1.387143
C9	H23	1.085093
C10	C17	1.396837
C10	C14	1.394297
C11	C14	1.385886
C11	C18	1.383990
C12	H24	1.078160
C12	C15	1.389524
C13	H25	1.083576
C13	C15	1.383745
C14	H26	1.078579
C15	H27	1.082728
C16	H32	1.091294
C16	H33	1.089657
C16	H31	1.091599
C17	H29	1.083441
C17	C19	1.382617
C18	H30	1.080860
C18	C19	1.387323
C19	H34	1.081938
C22	H38	1.086931
C22	H36	1.090198
C22	H37	1.090082

Solvation input


CPCM Dielectric	-0.03421700Eh
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	-1029.91041736	Eh
Nuclear Repulsion	1632.59363361	Eh
Electronic Energy	-2662.50405097	Eh
One Electron Energy	-4644.58887068	Eh
Two Electron Energy	1982.08481971	Eh
Potential Energy	-2055.50176261	Eh
Kinetic Energy	1025.59134525	Eh
Virial Ratio	2.00421130
Dispersion correction	-0.013861954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.38515	9.55985	1.17469
y	7.35654	-7.12523	0.23131
z	-1.82594	0.86218	-0.96377
μ [Debye]			3.90665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91041736	Eh
Final Single Point Energy	-1029.92427931
CPCM Dielectric	-0.034217	Eh
Nuclear Repulsion	1632.59363361	Eh
Dispersion correction	-0.013861954	Eh

Report data

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