pyributicarb_CONF67_water

Title:	pyributicarb_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434417
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_CONF67_water
S	-2.454497	1.931921	0.931311
O	-1.434016	0.060068	-0.625750
O	1.597469	-3.143917	0.614262
N	-2.271362	-0.693596	1.278656
N	-0.340332	-1.965689	0.942427
C	2.775265	2.646356	-0.530882
C	1.503911	2.167213	-1.221429
C	2.746889	4.177130	-0.444708
C	3.995525	2.200869	-1.346093
C	2.914683	2.087992	0.884329
C	0.575489	1.356715	-0.581111
C	1.241129	2.541518	-2.544079
C	-0.570215	0.941591	-1.246461
C	0.097044	2.115801	-3.196448
C	-0.830692	1.306380	-2.550136
C	-2.021303	0.392477	0.535165
C	-1.666679	-1.947128	0.983722
C	-3.093398	-0.585020	2.474655
C	-2.451493	-3.066712	0.806470
C	-1.796829	-4.274495	0.573691
C	0.263452	-3.105995	0.691313
C	-0.422864	-4.311292	0.506542
C	2.315471	-1.919096	0.700310
H	3.648576	4.545959	0.048318
H	2.697508	4.641864	-1.430433
H	1.887237	4.524042	0.131452
H	4.914829	2.535416	-0.861488
H	4.039824	1.113196	-1.428571
H	3.989800	2.612575	-2.355739
H	3.837863	2.458098	1.332434
H	2.093591	2.396465	1.533844
H	2.962829	0.996843	0.895420
H	0.734381	1.027832	0.437095
H	1.940936	3.172346	-3.077634
H	-0.080577	2.415923	-4.220804
H	-1.726454	0.965435	-3.052566
H	-4.095025	-0.236172	2.230439
H	-2.646705	0.108600	3.185441
H	-3.164094	-1.561781	2.942923
H	-3.530003	-3.007268	0.845082
H	-2.369885	-5.180607	0.430989
H	0.114907	-5.229708	0.315449
H	3.364368	-2.181263	0.585018
H	2.176580	-1.429734	1.664777
H	2.032203	-1.229531	-0.096269

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	1.647567
O2	C16	1.342805
O2	C13	1.381491
O3	C23	1.422363
O3	C21	1.336778
N4	C18	1.455316
N4	C17	1.422663
N4	C16	1.339725
N5	C17	1.327119
N5	C21	1.314500
C6	C8	1.533460
C6	C9	1.533643
C6	C7	1.524065
C6	C10	1.527753
C7	C11	1.388842
C7	C12	1.399486
C8	H24	1.091856
C8	H26	1.091471
C8	H25	1.090903
C9	H28	1.091695
C9	H29	1.090376
C9	H27	1.091734
C10	H31	1.091429
C10	H32	1.092267
C10	H30	1.090889
C11	H33	1.081737
C11	C13	1.388401
C12	H34	1.082753
C12	C14	1.384106
C13	C15	1.378582
C14	H35	1.082094
C14	C15	1.390531
C15	H36	1.082159
C17	C19	1.378702
C18	H38	1.088972
C18	H37	1.088390
C18	H39	1.085511
C19	H40	1.080837
C19	C20	1.393381
C20	C22	1.376097
C20	H41	1.081571
C21	C22	1.399254
C22	H42	1.081297
C23	H43	1.087294
C23	H44	1.090396
C23	H45	1.090999

Solvation input


CPCM Dielectric	-0.02818841Eh
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	-1357.40469438	Eh
Nuclear Repulsion	2125.92179032	Eh
Electronic Energy	-3483.32648469	Eh
One Electron Energy	-6079.88727901	Eh
Two Electron Energy	2596.56079432	Eh
Potential Energy	-2709.88973170	Eh
Kinetic Energy	1352.48503732	Eh
Virial Ratio	2.00363749
Dispersion correction	-0.023890425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.88864	-22.32184	0.56679
y	11.15800	-13.13751	-1.97951
z	0.36697	-0.17894	0.18803
μ [Debye]			5.25548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40469438	Eh
Final Single Point Energy	-1357.4285848
CPCM Dielectric	-0.02818841	Eh
Nuclear Repulsion	2125.92179032	Eh
Dispersion correction	-0.023890425	Eh

Report data

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