pretilachlor_CONF1009_gas

Title:	pretilachlor_CONF1009_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366681
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
pretilachlor_CONF1009_gas
Cl	-1.374875	-2.222052	3.398885
O	2.518054	0.063149	-0.624760
O	-0.012871	-3.191866	0.926460
N	-0.173469	-1.204477	-0.134908
C	-0.659497	0.133399	-0.208601
C	-1.592405	0.453145	-1.204210
C	-0.175130	1.111399	0.672660
C	0.800061	-1.624135	-1.134304
C	-2.175000	-0.575931	-2.139761
C	0.771891	0.817171	1.808057
C	2.244103	-1.299008	-0.781701
C	-2.007408	1.774189	-1.331232
C	-0.613578	2.420538	0.501505
C	-0.527767	-2.102679	0.828191
C	-1.514621	2.756447	-0.492645
C	-1.753340	-0.376791	-3.594851
C	0.200246	1.183113	3.176707
C	2.422617	0.842441	-1.789751
C	-1.683657	-1.698218	1.732539
C	3.035162	2.203726	-1.525783
C	4.508649	2.146176	-1.149349
H	0.719220	-2.702588	-1.269424
H	0.530466	-1.165026	-2.085885
H	-3.265206	-0.517882	-2.080229
H	-1.913738	-1.583826	-1.817710
H	1.064842	-0.230696	1.814382
H	1.696711	1.373381	1.641317
H	2.503276	-1.782847	0.161502
H	2.883054	-1.741651	-1.562008
H	-2.734701	2.031139	-2.092377
H	-0.239849	3.192650	1.163002
H	-1.840858	3.782049	-0.605187
H	-2.063584	0.597304	-3.972845
H	-2.200576	-1.137384	-4.234813
H	-0.671301	-0.438906	-3.713546
H	-0.036310	2.244543	3.251950
H	0.923021	0.953003	3.959242
H	-0.707578	0.625504	3.404260
H	2.950304	0.351934	-2.623633
H	1.376502	0.973104	-2.099953
H	-2.580475	-2.210151	1.379822
H	-1.889397	-0.632246	1.743337
H	2.902233	2.805227	-2.428724
H	2.461930	2.705062	-0.741215
H	4.662477	1.583873	-0.229662
H	4.915098	3.146529	-0.999802
H	5.098920	1.666614	-1.932593

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	C19	1.773826
O2	C18	1.404852
O2	C11	1.398267
O3	C14	1.208761
N4	C14	1.363764
N4	C5	1.425330
N4	C8	1.456937
C5	C7	1.402753
C5	C6	1.401354
C6	C12	1.390510
C6	C9	1.507869
C7	C13	1.391178
C7	C10	1.507496
C8	C11	1.521609
C8	H23	1.090399
C8	H22	1.089887
C9	C16	1.527986
C9	H25	1.089875
C9	H24	1.093372
C10	H26	1.088065
C10	H27	1.092000
C10	C17	1.527709
C11	H28	1.091285
C11	H29	1.101395
C12	C15	1.382352
C12	H30	1.083661
C13	C15	1.383130
C13	H31	1.083240
C14	C19	1.522339
C15	H32	1.082107
C16	H33	1.089950
C16	H35	1.090300
C16	H34	1.089988
C17	H36	1.090071
C17	H37	1.089824
C17	H38	1.089428
C18	C20	1.515911
C18	H40	1.098933
C18	H39	1.102003
C19	H42	1.085699
C19	H41	1.091223
C20	C21	1.521900
C20	H43	1.093058
C20	H44	1.093380
C21	H46	1.090079
C21	H47	1.091728
C21	H45	1.088886

Total SCF energy

	Value	Units
Total Energy	-1328.96996728	Eh
Nuclear Repulsion	2005.34739776	Eh
Electronic Energy	-3334.31736503	Eh
One Electron Energy	-5801.70036265	Eh
Two Electron Energy	2467.38299762	Eh
Potential Energy	-2653.28207633	Eh
Kinetic Energy	1324.31210905	Eh
Virial Ratio	2.00351719
Dispersion correction	-0.029204776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.12424	-14.49686	-0.37262
y	18.44961	-17.09008	1.35953
z	-21.59048	20.09432	-1.49616
μ [Debye]			5.22502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96996728	Eh
Final Single Point Energy	-1328.99917205
Nuclear Repulsion	2005.34739776	Eh
Dispersion correction	-0.029204776	Eh

Report data

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