dichlofluanid_CONF23_gas

Title:	dichlofluanid_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400375
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H11Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
dichlofluanid_CONF23_gas
Cl	1.783872	-1.793071	-1.391060
Cl	3.905029	-0.774058	0.302145
S	-0.582312	1.804222	-0.178422
S	1.261631	-0.120846	1.022321
F	2.411948	0.628548	-1.202466
O	-0.780046	1.843571	-1.607531
O	0.413758	2.626857	0.458768
N	-0.209089	0.209968	0.297452
N	-2.058784	1.955186	0.524878
C	-1.186263	-0.809189	0.092777
C	-3.165641	2.501357	-0.237677
C	-2.082387	2.182618	1.955629
C	-1.716324	-1.467335	1.194683
C	-1.610329	-1.139131	-1.187290
C	-2.662177	-2.462937	1.016827
C	-2.574691	-2.121023	-1.355782
C	-3.099949	-2.786897	-0.259405
C	2.324333	-0.440283	-0.406594
H	-3.148071	2.133131	-1.257899
H	-3.169924	3.594595	-0.255135
H	-4.090270	2.159141	0.225916
H	-1.303050	1.609781	2.454257
H	-3.040461	1.836909	2.342039
H	-1.953327	3.235387	2.218560
H	-1.378704	-1.207834	2.190204
H	-1.184455	-0.639534	-2.044755
H	-3.063147	-2.980727	1.877802
H	-2.904880	-2.373848	-2.354444
H	-3.843877	-3.559820	-0.398116

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	C18	1.758211
Cl2	C18	1.764176
S3	N8	1.705109
S3	O6	1.443260
S3	O7	1.440450
S3	N9	1.642373
S4	N8	1.672690
S4	C18	1.809191
F5	C18	1.335473
N8	C10	1.426689
N9	C12	1.448907
N9	C11	1.450836
C10	C13	1.388639
C10	C14	1.388260
C11	H21	1.089481
C11	H19	1.084782
C11	H20	1.093386
C12	H24	1.092754
C12	H23	1.089373
C12	H22	1.088181
C13	H25	1.082770
C13	C15	1.384736
C14	H26	1.079913
C14	C16	1.386541
C15	C17	1.387574
C15	H27	1.081740
C16	C17	1.386119
C16	H28	1.081791
C17	H29	1.081702

Total SCF energy

	Value	Units
Total Energy	-2426.22642637	Eh
Nuclear Repulsion	2137.74517486	Eh
Electronic Energy	-4563.97160123	Eh
One Electron Energy	-7596.32978915	Eh
Two Electron Energy	3032.35818792	Eh
Potential Energy	-4846.75047137	Eh
Kinetic Energy	2420.52404499	Eh
Virial Ratio	2.00235585
Dispersion correction	-0.017727696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.44931	35.59207	-1.85724
y	6.42421	-7.08436	-0.66015
z	7.75934	-6.85600	0.90334
μ [Debye]			5.51116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.22642637	Eh
Final Single Point Energy	-2426.24415407
Nuclear Repulsion	2137.74517486	Eh
Dispersion correction	-0.017727696	Eh

Report data

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