fentrazamide_CONF17_octanol

Title:	fentrazamide_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367729
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20ClN5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fentrazamide_CONF17_octanol
Cl	2.407254	0.992402	2.576830
O	-1.196683	-3.216236	-1.022363
O	0.193551	0.527497	-1.493266
N	-2.401747	-1.299705	-0.836059
N	-0.139685	-1.393976	-0.186718
N	1.710022	-0.390316	0.019142
N	0.644417	-2.088649	0.662876
N	1.724400	-1.484980	0.798985
C	-2.642021	-0.032761	-0.132328
C	-3.134520	1.064807	-1.071460
C	-3.597067	-0.222452	1.046673
C	-3.293409	2.375259	-0.306765
C	-3.767799	1.091378	1.804348
C	-4.230637	2.215433	0.884419
C	-3.522738	-1.916087	-1.552139
C	-1.306878	-2.049530	-0.714558
C	-3.320960	-1.934784	-3.056511
C	0.530954	-0.295555	-0.677012
C	2.797491	0.500235	-0.057197
C	3.215930	1.203260	1.069800
C	3.429762	0.700405	-1.275724
C	4.278694	2.087113	0.980209
C	4.476504	1.601997	-1.370927
C	4.902280	2.286995	-0.242195
H	-1.696429	0.301657	0.291547
H	-4.100504	0.788094	-1.505419
H	-2.436078	1.189316	-1.900255
H	-3.206771	-0.995855	1.713053
H	-4.574579	-0.566774	0.695030
H	-3.663599	3.150166	-0.981707
H	-2.311129	2.711900	0.041780
H	-2.814515	1.368482	2.266672
H	-4.478021	0.951508	2.622407
H	-4.296189	3.153277	1.441269
H	-5.241583	1.997924	0.523410
H	-3.690662	-2.924689	-1.172887
H	-4.418980	-1.348819	-1.313031
H	-4.201515	-2.362983	-3.537051
H	-3.181729	-0.927598	-3.449996
H	-2.461622	-2.536796	-3.350065
H	3.103222	0.143628	-2.144463
H	4.609134	2.626176	1.857913
H	4.963616	1.760094	-2.323587
H	5.725114	2.986199	-0.308347

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.723240
O2	C16	1.211648
O3	C18	1.207280
N4	C16	1.332568
N4	C9	1.469053
N4	C15	1.466055
N5	C18	1.377198
N5	C16	1.438995
N5	N7	1.348776
N6	C19	1.407657
N6	N8	1.344117
N6	C18	1.372520
N7	N8	1.244711
C9	C11	1.529097
C9	C10	1.526165
C9	H25	1.088875
C10	H26	1.094539
C10	C12	1.525545
C10	H27	1.090974
C11	H28	1.092953
C11	H29	1.094413
C11	C13	1.526227
C12	C14	1.524093
C12	H30	1.092277
C12	H31	1.095301
C13	C14	1.524463
C13	H32	1.095117
C13	H33	1.092337
C14	H34	1.092671
C14	H35	1.095285
C15	H37	1.087297
C15	C17	1.517959
C15	H36	1.090554
C17	H39	1.090247
C17	H40	1.089520
C17	H38	1.090711
C19	C21	1.387315
C19	C20	1.392644
C20	C22	1.385168
C21	C23	1.384775
C21	H41	1.082283
C22	H42	1.081732
C22	C24	1.386753
C23	C24	1.387279
C23	H43	1.081589
C24	H44	1.081812

Solvation input


CPCM Dielectric	-0.03090185Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1506.27539257	Eh
Nuclear Repulsion	2303.52998412	Eh
Electronic Energy	-3809.80537669	Eh
One Electron Energy	-6636.49232377	Eh
Two Electron Energy	2826.68694708	Eh
Potential Energy	-3007.43585037	Eh
Kinetic Energy	1501.16045780	Eh
Virial Ratio	2.00340732
Dispersion correction	-0.023738533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.73224	38.39669	-0.33555
y	8.61451	-6.36396	2.25055
z	-12.91622	12.72312	-0.19309
μ [Debye]			5.80447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27539257	Eh
Final Single Point Energy	-1506.29913111
CPCM Dielectric	-0.03090185	Eh
Nuclear Repulsion	2303.52998412	Eh
Dispersion correction	-0.023738533	Eh

Report data

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