thiobencarb_CONF3_water

Title:	thiobencarb_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365716
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
thiobencarb_CONF3_water
Cl	5.083495	-0.987651	0.692993
S	-1.366190	1.442747	0.091265
O	-1.784909	-0.484321	-1.673411
N	-3.150398	-0.512408	0.131656
C	-3.583434	0.037642	1.408538
C	-3.900590	-1.661040	-0.367237
C	-2.146694	-0.017359	-0.603653
C	-4.653907	1.104420	1.263382
C	-3.338016	-2.984041	0.119622
C	0.007644	1.705372	-1.072279
C	1.271616	1.022467	-0.648378
C	2.213417	1.713944	0.107854
C	1.532847	-0.303160	-0.985711
C	3.388366	1.106742	0.524027
C	2.701995	-0.926376	-0.577914
C	3.620182	-0.214550	0.178185
H	-3.961203	-0.793783	2.004617
H	-2.724580	0.419922	1.961714
H	-4.931750	-1.544538	-0.032356
H	-3.927542	-1.633191	-1.454885
H	-4.972746	1.449528	2.246805
H	-4.286973	1.966862	0.706537
H	-5.530739	0.713011	0.746297
H	-2.317321	-3.134562	-0.232032
H	-3.335463	-3.037837	1.209024
H	-3.947576	-3.807782	-0.252043
H	0.146188	2.785950	-1.090950
H	-0.313499	1.403185	-2.067001
H	2.032212	2.747702	0.376250
H	0.822103	-0.863373	-1.578010
H	4.110781	1.661030	1.107650
H	2.892465	-1.955423	-0.851241

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	C16	1.733204
S2	C10	1.819403
S2	C7	1.795552
O3	C7	1.222016
N4	C7	1.339095
N4	C5	1.456195
N4	C6	1.459807
C5	C8	1.518222
C5	H18	1.090767
C5	H17	1.090544
C6	H19	1.090417
C6	H20	1.088338
C6	C9	1.517845
C8	H21	1.089898
C8	H22	1.090194
C8	H23	1.090602
C9	H25	1.090732
C9	H24	1.090016
C9	H26	1.090068
C10	H27	1.089583
C10	H28	1.088082
C10	C11	1.497891
C11	C13	1.392595
C11	C12	1.391767
C12	C14	1.386506
C12	H29	1.083295
C13	H30	1.081579
C13	C15	1.386219
C14	H31	1.081543
C14	C16	1.385337
C15	C16	1.386164
C15	H32	1.081630

Solvation input


CPCM Dielectric	-0.02331831Eh
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	-1455.39050620	Eh
Nuclear Repulsion	1294.63138690	Eh
Electronic Energy	-2750.02189310	Eh
One Electron Energy	-4568.33877954	Eh
Two Electron Energy	1818.31688643	Eh
Potential Energy	-2906.72699535	Eh
Kinetic Energy	1451.33648915	Eh
Virial Ratio	2.00279330
Dispersion correction	-0.013648051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.12793	33.38294	-1.74500
y	-2.10825	2.57523	0.46698
z	1.80087	-0.76534	1.03553
μ [Debye]			5.29243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3905062	Eh
Final Single Point Energy	-1455.40415425
CPCM Dielectric	-0.02331831	Eh
Nuclear Repulsion	1294.6313869	Eh
Dispersion correction	-0.013648051	Eh

Report data

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