cyprodinil_CONF1_water

Title:	cyprodinil_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396203
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_CONF1_water
N	-0.779065	-0.341991	-0.000800
N	-1.418278	1.942861	0.000041
N	0.778131	1.382079	-0.000634
C	-2.371545	-2.142339	-0.000847
C	-1.471658	-3.097858	-0.742559
C	-1.472550	-3.098027	0.741775
C	-2.063188	-0.702540	-0.000582
C	-3.072285	0.244657	0.000126
C	-2.693174	1.585076	0.000568
C	-0.515720	0.952829	-0.000615
C	-3.728319	2.660710	0.000617
C	1.983486	0.689639	-0.000164
C	3.145705	1.473145	-0.000275
C	2.120904	-0.700937	0.000362
C	4.399058	0.890435	0.000270
C	3.387940	-1.271031	0.000805
C	4.534327	-0.492641	0.000835
H	-3.429443	-2.373670	-0.001433
H	-0.615908	-2.675640	-1.252809
H	-1.951136	-3.917251	-1.261311
H	-1.952642	-3.917531	1.259780
H	-0.617429	-2.675881	1.253139
H	-4.114984	-0.040806	0.000358
H	-4.372794	2.570351	0.875921
H	-3.277565	3.649931	0.002080
H	-4.371036	2.572244	-0.876190
H	0.867789	2.387767	-0.000603
H	3.059238	2.553527	-0.000803
H	1.252693	-1.338314	0.000423
H	5.275201	1.525546	0.000104
H	3.468336	-2.350628	0.001365
H	5.513774	-0.951327	0.001278

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	1.333779
N1	C10	1.321329
N2	C9	1.324149
N2	C10	1.339692
N3	C12	1.390091
N3	H27	1.009677
N3	C10	1.363197
C4	H18	1.082895
C4	C5	1.507631
C4	C7	1.472449
C4	C6	1.507653
C5	H20	1.081854
C5	C6	1.484334
C5	H19	1.082096
C6	H22	1.082096
C6	H21	1.081852
C7	C8	1.384001
C8	H23	1.081069
C8	C9	1.393000
C9	C11	1.492821
C11	H25	1.087078
C11	H24	1.090720
C11	H26	1.090735
C12	C13	1.401654
C12	C14	1.397349
C13	C15	1.382188
C13	H28	1.083837
C14	C16	1.389384
C14	H29	1.077051
C15	H30	1.082124
C15	C17	1.389675
C16	C17	1.385675
C16	H31	1.082586
C17	H32	1.081531

Solvation input


CPCM Dielectric	-0.01961001Eh
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	-706.83925318	Eh
Nuclear Repulsion	1121.65670500	Eh
Electronic Energy	-1828.49595818	Eh
One Electron Energy	-3182.62660090	Eh
Two Electron Energy	1354.13064272	Eh
Potential Energy	-1410.51087651	Eh
Kinetic Energy	703.67162333	Eh
Virial Ratio	2.00450157
Dispersion correction	-0.011819954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.01275	3.92195	-1.09081
y	-4.69610	4.61951	-0.07660
z	0.00211	-0.00194	0.00017
μ [Debye]			2.77944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-706.83925318	Eh
Final Single Point Energy	-706.85107314
CPCM Dielectric	-0.01961001	Eh
Nuclear Repulsion	1121.656705	Eh
Dispersion correction	-0.011819954	Eh

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