cyprodinil_CONF2_water

Title:	cyprodinil_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396200
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
cyprodinil_CONF2_water
N	-0.780922	-0.343497	0.001016
N	-1.421850	1.939996	-0.002385
N	0.774856	1.381877	-0.000266
C	-2.369870	-2.145621	0.000647
C	-1.470717	-3.100843	-0.742963
C	-1.468744	-3.101391	0.741014
C	-2.061305	-0.706264	0.000330
C	-3.074898	0.241371	-0.001666
C	-2.699347	1.579201	-0.003119
C	-0.519868	0.954645	-0.000008
C	-3.719507	2.668135	0.002415
C	1.980196	0.689358	0.000068
C	2.118737	-0.701064	0.001372
C	3.142030	1.473457	-0.000703
C	3.386176	-1.270238	0.001769
C	4.395810	0.891747	-0.000167
C	4.532098	-0.491183	0.001029
H	-3.427705	-2.377081	0.001825
H	-0.616628	-2.677477	-1.255005
H	-1.951199	-3.919975	-1.261149
H	-1.947902	-3.920948	1.259755
H	-0.613209	-2.678617	1.251133
H	-4.116186	-0.047522	-0.002676
H	-3.564451	3.346861	-0.836412
H	-4.729935	2.269230	-0.057267
H	-3.639068	3.261054	0.914495
H	0.865497	2.387463	-0.001446
H	1.251231	-1.339340	0.001985
H	3.054899	2.553785	-0.001567
H	3.467165	-2.349784	0.002729
H	5.271355	1.527663	-0.000737
H	5.511837	-0.949205	0.001406

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C7	1.330782
N1	C10	1.324131
N2	C9	1.327468
N2	C10	1.335849
N3	C12	1.390118
N3	C10	1.363392
N3	H27	1.009664
C4	C7	1.472060
C4	C5	1.507939
C4	H18	1.082862
C4	C6	1.507869
C5	H19	1.082078
C5	H20	1.081830
C5	C6	1.483978
C6	H21	1.081831
C6	H22	1.082081
C7	C8	1.387583
C8	H23	1.080621
C8	C9	1.389543
C9	C11	1.492158
C11	H26	1.090831
C11	H24	1.090111
C11	H25	1.087958
C12	C14	1.401667
C12	C13	1.397308
C13	C15	1.389374
C13	H28	1.077016
C14	C16	1.382155
C14	H29	1.083836
C15	H30	1.082580
C15	C17	1.385664
C16	H31	1.082113
C16	C17	1.389630
C17	H32	1.081514

Solvation input


CPCM Dielectric	-0.01965843Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-706.83977096	Eh
Nuclear Repulsion	1121.74988658	Eh
Electronic Energy	-1828.58965754	Eh
One Electron Energy	-3182.79696008	Eh
Two Electron Energy	1354.20730254	Eh
Potential Energy	-1410.51244025	Eh
Kinetic Energy	703.67266928	Eh
Virial Ratio	2.00450082
Dispersion correction	-0.011792464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.92460	3.87139	-1.05321
y	-4.62543	4.53396	-0.09147
z	0.01635	-0.01053	0.00582
μ [Debye]			2.68718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-706.83977096	Eh
Final Single Point Energy	-706.85156343
CPCM Dielectric	-0.01965843	Eh
Nuclear Repulsion	1121.74988658	Eh
Dispersion correction	-0.011792464	Eh

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