ofurace_CONF5_water

Title:	ofurace_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379939
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
ofurace_CONF5_water
Cl	-0.625028	-1.805190	2.674580
O	3.642299	0.676201	-0.357170
O	2.402346	1.226864	1.385224
O	1.753451	-1.620287	0.422167
N	0.250324	-0.084559	-0.212264
C	1.334260	0.711376	-0.758966
C	2.010082	0.161830	-2.019143
C	3.503812	0.159335	-1.688458
C	-1.097479	0.354053	-0.398790
C	2.476998	0.882347	0.236452
C	-1.633815	1.290474	0.489284
C	-1.831767	-0.140191	-1.482589
C	0.585926	-1.264622	0.349337
C	-2.939712	1.723843	0.276462
C	-3.135801	0.313208	-1.654724
C	-0.839941	1.840027	1.633517
C	-1.254071	-1.130059	-2.449508
C	-0.517956	-2.129235	0.916927
C	-3.685883	1.240430	-0.784784
H	0.934115	1.709494	-0.945571
H	1.797748	0.796938	-2.876072
H	1.667054	-0.841532	-2.259142
H	3.932186	-0.841349	-1.705257
H	4.083750	0.797310	-2.351784
H	-3.373927	2.446150	0.956209
H	-3.722120	-0.064496	-2.482803
H	-0.365728	1.055483	2.220635
H	-0.048636	2.507734	1.289131
H	-1.482249	2.415306	2.298113
H	-0.798405	-1.992809	-1.960804
H	-2.029077	-1.510522	-3.112576
H	-0.488714	-0.674002	-3.078853
H	-1.500805	-1.951394	0.492343
H	-0.253023	-3.175081	0.786489
H	-4.700713	1.584952	-0.933688

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	C18	1.790479
O2	C10	1.323937
O2	C8	1.434802
O3	C10	1.201641
O4	C13	1.222668
N5	C13	1.349286
N5	C6	1.451659
N5	C9	1.429596
C6	C10	1.525103
C6	H20	1.091411
C6	C7	1.531921
C7	C8	1.529898
C7	H22	1.087200
C7	H21	1.087555
C8	H23	1.088648
C8	H24	1.087815
C9	C11	1.397575
C9	C12	1.399313
C11	C16	1.497169
C11	C14	1.392289
C12	C15	1.391296
C12	C17	1.499501
C13	C18	1.512703
C14	C19	1.384450
C14	H25	1.082740
C15	C19	1.385325
C15	H26	1.082657
C16	H29	1.088666
C16	H28	1.091145
C16	H27	1.088621
C17	H32	1.090795
C17	H30	1.091238
C17	H31	1.088598
C18	H33	1.085307
C18	H34	1.086737
C19	H35	1.082011

Solvation input


CPCM Dielectric	-0.04465352Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1283.88310350	Eh
Nuclear Repulsion	1675.42870720	Eh
Electronic Energy	-2959.31181070	Eh
One Electron Energy	-5086.83889321	Eh
Two Electron Energy	2127.52708251	Eh
Potential Energy	-2563.55405068	Eh
Kinetic Energy	1279.67094718	Eh
Virial Ratio	2.00329159
Dispersion correction	-0.021307838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.74679	3.55341	-2.19338
y	5.04474	-4.92055	0.12419
z	-17.03009	13.29791	-3.73217
μ [Debye]			11.00792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.8831035	Eh
Final Single Point Energy	-1283.90441134
CPCM Dielectric	-0.04465352	Eh
Nuclear Repulsion	1675.4287072	Eh
Dispersion correction	-0.021307838	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License