butachlor_CONF221_water

Title:	butachlor_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368665
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_CONF221_water
Cl	-2.438872	2.194609	1.419985
O	1.952820	-0.176886	-1.406660
O	0.883830	2.432839	0.715781
N	-0.013178	0.629977	-0.325778
C	-0.990496	-0.412794	-0.368349
C	-0.743753	-1.633045	0.275421
C	-2.158600	-0.198306	-1.112112
C	0.501248	-1.903165	1.082807
C	-2.443773	1.078504	-1.859647
C	0.885556	0.723767	-1.468217
C	-1.701791	-2.637764	0.162661
C	-3.092808	-1.226975	-1.185599
C	4.095622	-0.836928	-0.578343
C	3.018812	0.227360	-0.559192
C	-2.867986	-2.438516	-0.555922
C	0.072812	1.519179	0.692720
C	5.335541	-0.420888	0.208217
C	0.214782	-2.405261	2.494105
C	-2.447220	0.880062	-3.373337
C	-0.908050	1.365464	1.839718
C	5.080516	-0.155574	1.686281
H	1.115765	-1.008548	1.157114
H	1.109301	-2.642822	0.554740
H	-1.729013	1.858190	-1.599385
H	-3.421924	1.451506	-1.548397
H	1.229756	1.755554	-1.566983
H	0.319193	0.467007	-2.361916
H	-1.530579	-3.593291	0.642655
H	-4.007082	-1.072007	-1.746198
H	4.380852	-1.043515	-1.613353
H	3.694251	-1.768433	-0.166184
H	2.664023	0.376423	0.464982
H	3.426508	1.187018	-0.904544
H	-3.601826	-3.231068	-0.626643
H	6.086056	-1.208430	0.111137
H	5.773042	0.470367	-0.250994
H	1.149558	-2.562687	3.032981
H	-0.323933	-3.352615	2.496790
H	-0.376560	-1.683360	3.059354
H	-3.200091	0.154229	-3.682214
H	-1.480157	0.527820	-3.734235
H	-2.668307	1.819661	-3.880527
H	-1.145372	0.335348	2.088491
H	-0.498169	1.858069	2.717127
H	6.013801	0.048772	2.212243
H	4.612866	-1.016180	2.169136
H	4.428643	0.704417	1.845264

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	1.790830
O2	C14	1.420548
O2	C10	1.397862
O3	C16	1.221907
N4	C16	1.354774
N4	C5	1.429802
N4	C10	1.456601
C5	C6	1.401547
C5	C7	1.401305
C6	C11	1.392843
C6	C8	1.508265
C7	C12	1.391512
C7	C9	1.506777
C8	H23	1.093470
C8	H22	1.087884
C8	C18	1.525098
C9	H25	1.092148
C9	H24	1.089279
C9	C19	1.526646
C10	H26	1.092160
C10	H27	1.088756
C11	H28	1.082931
C11	C15	1.384223
C12	C15	1.383788
C12	H29	1.083597
C13	H30	1.093289
C13	H31	1.094840
C13	C17	1.526160
C13	C14	1.514132
C14	H33	1.098375
C14	H32	1.094087
C15	H34	1.082433
C16	C20	1.517011
C17	H35	1.092209
C17	H36	1.093900
C17	C21	1.523188
C18	H37	1.090402
C18	H39	1.091024
C18	H38	1.089817
C19	H40	1.090437
C19	H42	1.090398
C19	H41	1.090657
C20	H44	1.086512
C20	H43	1.085978
C21	H47	1.090779
C21	H45	1.090603
C21	H46	1.092011

Solvation input


CPCM Dielectric	-0.03084321Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1328.98792335	Eh
Nuclear Repulsion	1975.85616902	Eh
Electronic Energy	-3304.84409238	Eh
One Electron Energy	-5742.94667174	Eh
Two Electron Energy	2438.10257936	Eh
Potential Energy	-2653.24236977	Eh
Kinetic Energy	1324.25444642	Eh
Virial Ratio	2.00357445
Dispersion correction	-0.027143147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.74096	-23.95869	-0.21773
y	-14.10293	12.59203	-1.51090
z	-3.13557	3.17489	0.03932
μ [Debye]			3.88135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98792335	Eh
Final Single Point Energy	-1329.0150665
CPCM Dielectric	-0.03084321	Eh
Nuclear Repulsion	1975.85616902	Eh
Dispersion correction	-0.027143147	Eh

Report data

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