pyributicarb_CONF36_water

Title:	pyributicarb_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378918
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF36_water
S	2.689284	-1.541547	0.897954
O	1.132104	-0.430404	-0.921809
O	-1.521074	3.194039	-0.508096
N	2.495114	0.983145	0.097469
N	0.491860	2.141836	-0.218472
C	-2.611605	-2.327655	1.629367
C	-1.728704	-2.322944	0.386089
C	-3.225568	-0.937156	1.832521
C	-1.751477	-2.686977	2.847135
C	-3.748475	-3.341583	1.523422
C	-0.675820	-1.411956	0.304454
C	-1.919402	-3.195221	-0.684392
C	0.150040	-1.393185	-0.804991
C	-1.086141	-3.159494	-1.795280
C	-0.035470	-2.258637	-1.867620
C	2.073014	-0.286968	0.024043
C	1.778042	2.039424	-0.527912
C	3.674895	1.311129	0.884724
C	2.430164	2.914294	-1.371382
C	1.679224	3.953316	-1.917913
C	-0.213088	3.102726	-0.771893
C	0.337273	4.059803	-1.631071
C	-2.126290	2.150467	0.245522
H	-3.872214	-0.937683	2.712270
H	-2.466943	-0.169495	1.989620
H	-3.831966	-0.640046	0.974871
H	-2.361183	-2.698740	3.752828
H	-1.302253	-3.675507	2.735779
H	-0.944560	-1.969638	3.003397
H	-4.404034	-3.135534	0.675518
H	-3.381350	-4.364718	1.426403
H	-4.360583	-3.300647	2.425734
H	-0.499538	-0.705468	1.106726
H	-2.725562	-3.915216	-0.668277
H	-1.257744	-3.845341	-2.614300
H	0.617962	-2.223736	-2.729550
H	3.828461	2.384936	0.857373
H	4.559871	0.816220	0.490226
H	3.537193	1.007755	1.920757
H	3.479010	2.795757	-1.603462
H	2.148700	4.665003	-2.583255
H	-0.275761	4.844178	-2.052891
H	-1.734472	2.100669	1.261216
H	-1.997588	1.180519	-0.236092
H	-3.186386	2.387991	0.286217

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.648477
O2	C16	1.341835
O2	C13	1.380233
O3	C23	1.422417
O3	C21	1.337443
N4	C18	1.455757
N4	C16	1.340428
N4	C17	1.421625
N5	C17	1.326840
N5	C21	1.313977
C6	C8	1.533528
C6	C7	1.524886
C6	C10	1.527006
C6	C9	1.533588
C7	C12	1.393974
C7	C11	1.394679
C8	H26	1.091584
C8	H25	1.090640
C8	H24	1.091838
C9	H29	1.090921
C9	H27	1.091861
C9	H28	1.091510
C10	H31	1.091329
C10	H32	1.091109
C10	H30	1.091400
C11	H33	1.083439
C11	C13	1.383208
C12	C14	1.389127
C12	H34	1.080993
C13	C15	1.382968
C14	H35	1.081955
C14	C15	1.385888
C15	H36	1.082181
C17	C19	1.379167
C18	H37	1.085077
C18	H39	1.088284
C18	H38	1.088001
C19	C20	1.393619
C19	H40	1.080736
C20	H41	1.081474
C20	C22	1.376390
C21	C22	1.398957
C22	H42	1.081197
C23	H44	1.090557
C23	H45	1.087142
C23	H43	1.089787

Solvation input


CPCM Dielectric	-0.02767773Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.40461380	Eh
Nuclear Repulsion	2131.21452819	Eh
Electronic Energy	-3488.61914199	Eh
One Electron Energy	-6090.41141852	Eh
Two Electron Energy	2601.79227653	Eh
Potential Energy	-2709.89743737	Eh
Kinetic Energy	1352.49282357	Eh
Virial Ratio	2.00363166
Dispersion correction	-0.024205596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.30803	19.81075	-0.49728
y	-7.68766	9.61113	1.92346
z	12.45324	-12.99101	-0.53778
μ [Debye]			5.23154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4046138	Eh
Final Single Point Energy	-1357.4288194
CPCM Dielectric	-0.02767773	Eh
Nuclear Repulsion	2131.21452819	Eh
Dispersion correction	-0.024205596	Eh

Report data

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