dymron_CONF31_water

Title:	dymron_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379543
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF31_water
O	0.150016	0.283403	-0.988445
N	1.223995	-1.396333	0.094961
N	-1.039000	-1.224536	0.256421
C	2.578059	-1.058894	-0.336825
C	2.895599	0.392368	0.015836
C	2.760020	-1.373486	-1.822026
C	3.519597	-1.961501	0.466762
C	2.588085	0.872125	1.289406
C	3.526647	1.254093	-0.874395
C	0.117665	-0.709581	-0.267571
C	2.893533	2.172766	1.657432
C	3.836138	2.559519	-0.508318
C	3.519729	3.026444	0.757259
C	-2.350257	-0.770036	0.114646
C	-3.342741	-1.536025	0.736840
C	-2.743167	0.373582	-0.579330
C	-5.079946	-0.028358	-0.016689
C	-4.673472	-1.171410	0.671078
C	-4.088245	0.722198	-0.634140
C	-6.525169	0.367866	-0.072163
H	2.140627	-0.747623	-2.462662
H	3.798202	-1.246207	-2.128788
H	2.493453	-2.414465	-2.005187
H	3.317165	-3.014115	0.257577
H	3.412455	-1.799951	1.539994
H	4.554950	-1.759408	0.196224
H	1.123573	-2.230491	0.652864
H	2.093710	0.226391	2.004854
H	3.780791	0.923842	-1.872344
H	2.639969	2.521973	2.650188
H	4.322166	3.211874	-1.222444
H	3.756432	4.043532	1.041237
H	-3.062352	-2.431229	1.280405
H	-2.024470	1.001824	-1.077704
H	-5.410807	-1.791618	1.167315
H	-4.362742	1.616683	-1.181039
H	-6.907691	0.622853	0.917854
H	-7.149196	-0.441830	-0.453491
H	-6.676294	1.233859	-0.715614
H	-0.950816	-2.055558	0.823559

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	C10	1.227487
N2	C10	1.351674
N2	H27	1.008543
N2	C4	1.460751
N3	C10	1.370263
N3	C14	1.395014
N3	H40	1.009960
C4	C5	1.526880
C4	C7	1.531974
C4	C6	1.529019
C5	C9	1.390433
C5	C8	1.395246
C6	H22	1.090011
C6	H21	1.088929
C6	H23	1.090066
C7	H26	1.089031
C7	H25	1.090598
C7	H24	1.092123
C8	H28	1.083164
C8	C11	1.385788
C9	C12	1.390660
C9	H29	1.081461
C11	C13	1.389676
C11	H30	1.082499
C12	C13	1.385575
C12	H31	1.082482
C13	H32	1.082192
C14	C15	1.399603
C14	C16	1.394218
C15	C18	1.381345
C15	H33	1.084191
C16	C19	1.390601
C16	H34	1.076843
C17	C19	1.388543
C17	C20	1.499580
C17	C18	1.394565
C18	H35	1.083777
C19	H36	1.083767
C20	H38	1.091068
C20	H37	1.091547
C20	H39	1.089409

Solvation input


CPCM Dielectric	-0.04583336Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-844.70695974	Eh
Nuclear Repulsion	1475.69478092	Eh
Electronic Energy	-2320.40174066	Eh
One Electron Energy	-4076.10425920	Eh
Two Electron Energy	1755.70251853	Eh
Potential Energy	-1685.54681745	Eh
Kinetic Energy	840.83985770	Eh
Virial Ratio	2.00459909
Dispersion correction	-0.017301035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90277	-0.56757	0.33520
y	-4.32094	2.01481	-2.30612
z	-0.26223	1.65207	1.38984
μ [Debye]			6.89675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.70695974	Eh
Final Single Point Energy	-844.72426078
CPCM Dielectric	-0.04583336	Eh
Nuclear Repulsion	1475.69478092	Eh
Dispersion correction	-0.017301035	Eh

Report data

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