fentrazamide_CONF8_water

Title:	fentrazamide_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367695
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_CONF8_water
Cl	1.185510	2.474184	-0.406114
O	-0.845681	-3.508375	0.352777
O	0.850884	-0.635037	-1.452189
N	-2.142106	-1.718168	-0.181474
N	0.050062	-1.430182	0.597361
N	1.788572	-0.244707	0.652479
N	0.493657	-1.381613	1.864902
N	1.516583	-0.666045	1.899651
C	-2.394232	-0.268091	-0.135219
C	-2.541992	0.335604	-1.530332
C	-3.604152	0.062857	0.737070
C	-2.742052	1.845433	-1.436534
C	-3.796283	1.574089	0.825335
C	-3.933145	2.200903	-0.556340
C	-3.223951	-2.600079	-0.631252
C	-1.033666	-2.313556	0.243467
C	-3.984315	-3.290621	0.488027
C	0.883250	-0.746174	-0.247078
C	2.918769	0.540770	0.355353
C	2.762973	1.818556	-0.172275
C	4.188455	0.034063	0.587151
C	3.875554	2.581161	-0.487220
C	5.301609	0.803199	0.293626
C	5.142350	2.069140	-0.251868
H	-1.532262	0.202054	0.338799
H	-3.401155	-0.106717	-2.043480
H	-1.660214	0.109225	-2.130657
H	-3.467591	-0.358180	1.735534
H	-4.508729	-0.386527	0.316273
H	-2.870881	2.258787	-2.438847
H	-1.837577	2.305802	-1.025161
H	-2.941879	2.019180	1.345550
H	-4.677193	1.791702	1.432596
H	-4.028844	3.285506	-0.471097
H	-4.853461	1.841279	-1.027959
H	-3.909098	-1.995841	-1.221815
H	-2.804805	-3.339601	-1.314262
H	-3.348548	-3.950275	1.075276
H	-4.452361	-2.576326	1.163536
H	-4.775517	-3.900238	0.050835
H	4.296867	-0.962310	0.994371
H	3.753699	3.571627	-0.903133
H	6.290564	0.408076	0.478799
H	6.007938	2.670222	-0.494382

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	1.724215
O2	C16	1.214446
O3	C18	1.210657
N4	C9	1.472559
N4	C15	1.466443
N4	C16	1.328044
N5	N7	1.343799
N5	C16	1.442240
N5	C18	1.369360
N6	N8	1.344225
N6	C18	1.371233
N6	C19	1.408049
N7	N8	1.248849
C9	C11	1.527849
C9	C10	1.527292
C9	H25	1.090285
C10	H26	1.094134
C10	C12	1.525911
C10	H27	1.090491
C11	C13	1.525951
C11	H28	1.092177
C11	H29	1.094201
C12	H31	1.095099
C12	H30	1.091829
C12	C14	1.523090
C13	H33	1.091844
C13	H32	1.094868
C13	C14	1.523369
C14	H34	1.092148
C14	H35	1.094868
C15	H37	1.090449
C15	H36	1.087793
C15	C17	1.519140
C17	H40	1.090307
C17	H38	1.088212
C17	H39	1.088851
C19	C20	1.391187
C19	C21	1.386573
C20	C22	1.385133
C21	H41	1.081823
C21	C23	1.384500
C22	C24	1.386480
C22	H42	1.081136
C23	H43	1.080946
C23	C24	1.387636
C24	H44	1.081367

Solvation input


CPCM Dielectric	-0.03851765Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1506.26685055	Eh
Nuclear Repulsion	2335.88982298	Eh
Electronic Energy	-3842.15667353	Eh
One Electron Energy	-6701.21504504	Eh
Two Electron Energy	2859.05837150	Eh
Potential Energy	-3007.43133362	Eh
Kinetic Energy	1501.16448307	Eh
Virial Ratio	2.00339894
Dispersion correction	-0.024990714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.39737	34.11373	-0.28364
y	-0.90040	2.98550	2.08510
z	-3.75241	3.63883	-0.11357
μ [Debye]			5.35651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.26685055	Eh
Final Single Point Energy	-1506.29184126
CPCM Dielectric	-0.03851765	Eh
Nuclear Repulsion	2335.88982298	Eh
Dispersion correction	-0.024990714	Eh

Report data

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