cyprodinil_CONF8_water

Title:	cyprodinil_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396085
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_CONF8_water
N	-0.502907	-0.442861	0.009294
N	-1.319376	1.784800	0.001983
N	0.911615	1.404746	0.012868
C	-1.894636	-2.371316	0.006308
C	-3.035155	-3.030779	0.740800
C	-3.023023	-3.034938	-0.743152
C	-1.751364	-0.905428	0.003136
C	-2.836850	-0.037043	-0.004450
C	-2.565722	1.323615	-0.004069
C	-0.344930	0.874686	0.007171
C	-3.666233	2.331576	-0.019131
C	2.171877	0.818976	0.006000
C	3.263114	1.698910	0.005547
C	2.427177	-0.554730	-0.001441
C	4.561108	1.223818	-0.003211
C	3.737534	-1.015807	-0.010270
C	4.813567	-0.142708	-0.011469
H	-0.948622	-2.897814	0.015417
H	-3.743708	-2.387177	1.246545
H	-2.808530	-3.949167	1.265559
H	-2.787695	-3.956202	-1.258963
H	-3.723022	-2.394107	-1.264085
H	-3.857602	-0.392354	-0.009626
H	-3.570850	3.020201	0.820669
H	-3.623345	2.929367	-0.930604
H	-4.643896	1.857151	0.032186
H	0.914511	2.414286	0.012925
H	3.087627	2.768723	0.011631
H	1.615233	-1.262122	-0.000314
H	5.380402	1.930950	-0.003703
H	3.908935	-2.084685	-0.016368
H	5.828598	-0.516034	-0.018810

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	1.326986
N1	C7	1.331409
N2	C9	1.328949
N2	C10	1.333371
N3	C12	1.389760
N3	C10	1.363782
N3	H27	1.009544
C4	H18	1.082694
C4	C5	1.508361
C4	C7	1.472876
C4	C6	1.508424
C5	H20	1.081743
C5	H19	1.082612
C5	C6	1.484007
C6	H21	1.081743
C6	H22	1.082605
C7	C8	1.390119
C8	H23	1.080836
C8	C9	1.387408
C9	C11	1.492426
C11	H25	1.090860
C11	H24	1.090214
C11	H26	1.087905
C12	C13	1.401814
C12	C14	1.397248
C13	C15	1.382236
C13	H28	1.084128
C14	C16	1.389138
C14	H29	1.076874
C15	H30	1.082256
C15	C17	1.389675
C16	C17	1.385695
C16	H31	1.082551
C17	H32	1.081533

Solvation input


CPCM Dielectric	-0.02154246Eh
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	-706.83877166	Eh
Nuclear Repulsion	1106.74772330	Eh
Electronic Energy	-1813.58649497	Eh
One Electron Energy	-3152.74150772	Eh
Two Electron Energy	1339.15501275	Eh
Potential Energy	-1410.50450068	Eh
Kinetic Energy	703.66572901	Eh
Virial Ratio	2.00450930
Dispersion correction	-0.011138913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.45348	7.20048	-1.25300
y	-4.57658	4.38357	-0.19300
z	-0.08517	0.06887	-0.01630
μ [Debye]			3.22269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-706.83877166	Eh
Final Single Point Energy	-706.84991058
CPCM Dielectric	-0.02154246	Eh
Nuclear Repulsion	1106.7477233	Eh
Dispersion correction	-0.011138913	Eh

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