cyprodinil_CONF4_water

Title:	cyprodinil_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396161
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_CONF4_water
N	-1.085153	-1.191874	-0.002333
N	-0.649018	1.139327	-0.000480
N	1.051975	-0.451792	-0.005660
C	-3.312978	-2.101349	-0.000956
C	-2.952385	-3.356173	-0.755158
C	-2.941146	-3.367163	0.728505
C	-2.388476	-0.954523	-0.000276
C	-2.883544	0.348758	-0.000194
C	-1.961209	1.379522	-0.000219
C	-0.273885	-0.131585	-0.001836
C	-2.384823	2.809930	0.015393
C	2.199912	0.331469	-0.001397
C	3.419150	-0.359247	-0.019078
C	2.227357	1.728100	0.021478
C	4.622985	0.320516	-0.013060
C	3.445279	2.396093	0.027239
C	4.649067	1.709711	0.010661
H	-4.360551	-1.827465	0.008454
H	-2.003531	-3.364241	-1.274698
H	-3.756964	-3.863654	-1.270493
H	-3.737958	-3.882372	1.248207
H	-1.984480	-3.383156	1.233266
H	-3.946373	0.544728	-0.001273
H	-1.873685	3.373217	-0.765303
H	-3.458646	2.914176	-0.124685
H	-2.120179	3.270758	0.968778
H	1.219850	-1.447178	-0.012491
H	3.417118	-1.443046	-0.037755
H	1.310084	2.291708	0.034328
H	5.546791	-0.243031	-0.027035
H	3.440956	3.478518	0.045379
H	5.589507	2.243884	0.015704

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	C10	1.335054
N1	C7	1.324761
N2	C10	1.325120
N2	C9	1.333994
N3	C12	1.389703
N3	H27	1.009466
N3	C10	1.363984
C4	C7	1.473063
C4	H18	1.082825
C4	C5	1.507790
C4	C6	1.507534
C5	H19	1.081809
C5	H20	1.081875
C5	C6	1.483746
C6	H22	1.081781
C6	H21	1.081869
C7	C8	1.394143
C8	C9	1.383176
C8	H23	1.080746
C9	C11	1.491898
C11	H26	1.091486
C11	H25	1.087927
C11	H24	1.089973
C12	C14	1.397088
C12	C13	1.401407
C13	C15	1.382510
C13	H28	1.083962
C14	H29	1.076666
C14	C16	1.389094
C15	H30	1.082219
C15	C17	1.389642
C16	H31	1.082586
C16	C17	1.385821
C17	H32	1.081570

Solvation input


CPCM Dielectric	-0.01962337Eh
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	-706.83936605	Eh
Nuclear Repulsion	1106.42421023	Eh
Electronic Energy	-1813.26357629	Eh
One Electron Energy	-3152.19439470	Eh
Two Electron Energy	1338.93081841	Eh
Potential Energy	-1410.50638881	Eh
Kinetic Energy	703.66702276	Eh
Virial Ratio	2.00450830
Dispersion correction	-0.011085434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.38606	5.23658	-1.14948
y	-1.29759	0.88477	-0.41282
z	0.03438	-0.02276	0.01161
μ [Debye]			3.10460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-706.83936605	Eh
Final Single Point Energy	-706.85045149
CPCM Dielectric	-0.01962337	Eh
Nuclear Repulsion	1106.42421023	Eh
Dispersion correction	-0.011085434	Eh

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