benalaxyl_CONF28_water

Title:	benalaxyl_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380862
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
benalaxyl_CONF28_water
O	1.873536	1.485445	-1.168956
O	1.774535	0.913115	1.639773
O	3.923073	0.805146	-0.613450
N	0.823471	-0.593840	0.276799
C	2.084437	-0.749722	-0.446783
C	-0.221283	-1.525005	0.001914
C	-0.984432	-1.365660	-1.163979
C	-0.446014	-2.593029	0.877971
C	0.776894	0.283299	1.306511
C	-0.564572	0.541966	1.960415
C	3.042738	-1.723569	0.215915
C	2.737405	0.600178	-0.713570
C	-1.977020	-2.298499	-1.437152
C	-1.456513	-3.502101	0.568135
C	-1.434033	1.350518	1.029653
C	-0.768458	-0.219574	-2.103654
C	0.317762	-2.799591	2.154404
C	-2.213618	-3.361896	-0.579628
C	-2.647328	0.850762	0.570215
C	-1.010367	2.603068	0.588035
C	-3.422652	1.584196	-0.318172
C	-1.782172	3.335996	-0.300688
C	-2.990503	2.826495	-0.759555
C	2.335195	2.816558	-1.382838
H	1.828063	-1.152121	-1.432011
H	-0.371251	1.093738	2.880675
H	-1.074625	-0.379292	2.239322
H	3.363267	-1.382622	1.199091
H	2.566364	-2.697222	0.323803
H	3.926766	-1.867312	-0.403009
H	-2.579329	-2.182079	-2.329551
H	-1.642686	-4.330414	1.241058
H	0.118754	-0.365765	-2.723982
H	-1.617464	-0.120835	-2.778091
H	-0.645128	0.723713	-1.576023
H	0.700303	-3.819126	2.209255
H	1.164941	-2.130806	2.279016
H	-0.335433	-2.662069	3.018277
H	-2.993508	-4.077345	-0.805695
H	-2.984975	-0.124432	0.899645
H	-0.068758	3.010667	0.936692
H	-4.363408	1.180261	-0.669089
H	-1.439954	4.307061	-0.634606
H	-3.592197	3.397272	-1.454802
H	3.091469	2.859631	-2.166387
H	2.737008	3.248926	-0.466587
H	1.465504	3.387590	-1.695081

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.318083
O1	C24	1.425039
O2	C9	1.225977
O3	C12	1.207412
N4	C9	1.353458
N4	C5	1.462158
N4	C6	1.426233
C5	C11	1.518515
C5	H25	1.094681
C5	C12	1.523080
C6	C8	1.399520
C6	C7	1.402531
C7	C13	1.389260
C7	C16	1.497714
C8	C14	1.394101
C8	C17	1.501767
C9	C10	1.514606
C10	H26	1.090277
C10	C15	1.508654
C10	H27	1.089339
C11	H29	1.089299
C11	H30	1.088685
C11	H28	1.088861
C13	C18	1.386412
C13	H31	1.082915
C14	C18	1.382109
C14	H32	1.083323
C15	C20	1.394059
C15	C19	1.390296
C16	H34	1.088773
C16	H35	1.087840
C16	H33	1.092394
C17	H36	1.090320
C17	H38	1.091720
C17	H37	1.086515
C18	H39	1.082221
C19	C21	1.388627
C19	H40	1.083297
C20	C22	1.386613
C20	H41	1.083663
C21	C23	1.387400
C21	H42	1.082279
C22	C23	1.389321
C22	H43	1.082396
C23	H44	1.082216
C24	H45	1.089842
C24	H47	1.086248
C24	H46	1.089914

Solvation input


CPCM Dielectric	-0.03739384Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.53880197	Eh
Nuclear Repulsion	2224.23173249	Eh
Electronic Energy	-3280.77053446	Eh
One Electron Energy	-5857.95730595	Eh
Two Electron Energy	2577.18677149	Eh
Potential Energy	-2108.43753095	Eh
Kinetic Energy	1051.89872898	Eh
Virial Ratio	2.00441114
Dispersion correction	-0.031872910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.61189	0.15050	-2.46139
y	-3.69560	2.57640	-1.11921
z	-1.82249	0.83979	-0.98270
μ [Debye]			7.31259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53880197	Eh
Final Single Point Energy	-1056.57067488
CPCM Dielectric	-0.03739384	Eh
Nuclear Repulsion	2224.23173249	Eh
Dispersion correction	-0.031872910	Eh

Report data

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