orbencarb_CONF81_water

Title:	orbencarb_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367176
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF81_water
Cl	-2.906585	-1.339509	-1.391602
S	0.795723	-1.126411	1.420361
O	0.674721	-0.644917	-1.162576
N	2.745520	-0.459619	-0.257754
C	3.309691	-0.043894	-1.540958
C	3.580770	-0.362926	0.934033
C	1.424302	-0.689266	-0.201442
C	3.120116	1.428473	-1.865033
C	3.516137	0.976719	1.647830
C	-0.963703	-1.290332	1.025548
C	-1.632747	-0.007213	0.618941
C	-2.525643	0.069258	-0.447300
C	-1.405396	1.163441	1.340945
C	-3.151543	1.258194	-0.797313
C	-2.023208	2.357075	1.009232
C	-2.896634	2.406772	-0.067946
H	4.371553	-0.286408	-1.513870
H	2.875398	-0.659325	-2.328109
H	3.326427	-1.172977	1.620744
H	4.603910	-0.567550	0.621244
H	3.648781	2.070721	-1.161830
H	3.515148	1.634533	-2.860434
H	2.067747	1.711879	-1.862120
H	3.904128	1.783655	1.027754
H	2.497845	1.230745	1.942085
H	4.122323	0.934406	2.553197
H	-1.402889	-1.661002	1.954808
H	-1.091188	-2.077941	0.287915
H	-0.718309	1.136339	2.177508
H	-3.832953	1.284554	-1.636878
H	-1.821393	3.246436	1.590873
H	-3.381887	3.333646	-0.342686

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	C12	1.738231
S2	C7	1.793447
S2	C10	1.810615
O3	C7	1.219679
N4	C7	1.342209
N4	C6	1.458543
N4	C5	1.462097
C5	H17	1.089540
C5	H18	1.089483
C5	C8	1.519483
C6	H20	1.089277
C6	H19	1.091991
C6	C9	1.519320
C8	H21	1.089249
C8	H22	1.090566
C8	H23	1.089866
C9	H26	1.090386
C9	H24	1.089118
C9	H25	1.089970
C10	C11	1.503111
C10	H27	1.092614
C10	H28	1.086592
C11	C12	1.392832
C11	C13	1.394062
C12	C14	1.388463
C13	H29	1.082895
C13	C15	1.384373
C14	C16	1.384264
C14	H30	1.081612
C15	C16	1.387680
C15	H31	1.081665
C16	H32	1.081688

Solvation input


CPCM Dielectric	-0.02658092Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.38685128	Eh
Nuclear Repulsion	1366.26240229	Eh
Electronic Energy	-2821.64925358	Eh
One Electron Energy	-4712.44305772	Eh
Two Electron Energy	1890.79380415	Eh
Potential Energy	-2906.72450853	Eh
Kinetic Energy	1451.33765725	Eh
Virial Ratio	2.00278997
Dispersion correction	-0.015071277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.24852	-23.62213	1.62639
y	13.07727	-12.11168	0.96559
z	3.96368	-2.69791	1.26577
μ [Debye]			5.78487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38685128	Eh
Final Single Point Energy	-1455.40192256
CPCM Dielectric	-0.02658092	Eh
Nuclear Repulsion	1366.26240229	Eh
Dispersion correction	-0.015071277	Eh

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