butachlor_CONF1389_gas

Title:	butachlor_CONF1389_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368921
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
butachlor_CONF1389_gas
Cl	-3.441252	2.371532	2.103980
O	2.030674	0.207746	0.059985
O	-0.626773	2.787521	1.586952
N	-0.116682	0.863986	0.529076
C	-0.555288	-0.317289	-0.137922
C	-0.627230	-1.521233	0.570371
C	-0.920699	-0.247506	-1.486949
C	-0.207393	-1.648871	2.010633
C	-0.797969	1.016021	-2.295899
C	1.259962	1.312488	0.391920
C	-1.092095	-2.651949	-0.093197
C	-1.375851	-1.401245	-2.113998
C	4.150173	-0.707658	-0.602809
C	3.374340	0.530487	-0.202979
C	-1.465684	-2.596966	-1.423679
C	-0.980808	1.720571	1.148112
C	3.721490	-1.366760	-1.915444
C	1.108824	-2.407075	2.168955
C	0.453177	1.011085	-3.174025
C	-2.418929	1.219713	1.240022
C	2.479137	-2.245186	-1.835123
H	-0.993134	-2.173494	2.561193
H	-0.110752	-0.667616	2.474454
H	-0.790547	1.897936	-1.654196
H	-1.679664	1.116311	-2.933463
H	1.578252	1.764708	1.339156
H	1.335124	2.092417	-0.383944
H	-1.163001	-3.589069	0.446415
H	-1.666961	-1.356483	-3.156933
H	4.121932	-1.437786	0.212043
H	5.194885	-0.395055	-0.687585
H	3.837961	0.985120	0.684817
H	3.436004	1.278443	-1.008968
H	-1.829952	-3.485558	-1.922411
H	3.580570	-0.593087	-2.677575
H	4.555228	-1.978114	-2.270526
H	1.914538	-1.887553	1.654578
H	1.042247	-3.413641	1.754726
H	1.375520	-2.498529	3.222159
H	0.430953	0.183600	-3.883537
H	1.357483	0.897809	-2.576750
H	0.535067	1.937728	-3.742336
H	-2.834837	1.064738	0.244192
H	-2.464176	0.261085	1.756726
H	2.595004	-3.017120	-1.072016
H	2.305986	-2.751038	-2.785682
H	1.581673	-1.682089	-1.592189

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	C20	1.765858
O2	C14	1.406681
O2	C10	1.387311
O3	C16	1.206774
N4	C16	1.365158
N4	C5	1.425718
N4	C10	1.454343
C5	C7	1.399382
C5	C6	1.398691
C6	C11	1.391021
C6	C8	1.505626
C7	C9	1.505312
C7	C12	1.389772
C8	H23	1.089647
C8	H22	1.093496
C8	C18	1.527209
C9	C19	1.528560
C9	H24	1.090693
C9	H25	1.092672
C10	H27	1.102680
C10	H26	1.096844
C11	H28	1.083699
C11	C15	1.383031
C12	C15	1.383604
C12	H29	1.083726
C13	H31	1.093769
C13	C14	1.514854
C13	H30	1.094472
C13	C17	1.530096
C14	H32	1.099917
C14	H33	1.101299
C15	H34	1.082137
C16	C20	1.525614
C17	C21	1.523655
C17	H36	1.093140
C17	H35	1.095113
C18	H39	1.090289
C18	H38	1.090501
C18	H37	1.087962
C19	H42	1.090115
C19	H41	1.089651
C19	H40	1.090244
C20	H44	1.089953
C20	H43	1.090263
C21	H45	1.091622
C21	H47	1.086985
C21	H46	1.090610

Total SCF energy

	Value	Units
Total Energy	-1328.97100068	Eh
Nuclear Repulsion	2003.28013751	Eh
Electronic Energy	-3332.25113819	Eh
One Electron Energy	-5797.42856454	Eh
Two Electron Energy	2465.17742635	Eh
Potential Energy	-2653.27653891	Eh
Kinetic Energy	1324.30553823	Eh
Virial Ratio	2.00352295
Dispersion correction	-0.029916894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.22839	-29.33462	0.89377
y	-19.70797	18.30702	-1.40095
z	-17.73999	16.64227	-1.09772
μ [Debye]			5.06225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97100068	Eh
Final Single Point Energy	-1329.00091757
Nuclear Repulsion	2003.28013751	Eh
Dispersion correction	-0.029916894	Eh

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