sulfentrazone_CONF2_gas

Title:	sulfentrazone_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362447
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H10Cl2F2N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
sulfentrazone_CONF2_gas
Cl	-0.936582	3.108964	-0.791704
Cl	4.228560	1.993685	0.022993
S	3.317867	-2.411245	0.099941
F	-5.106615	-1.303286	1.323961
F	-5.650774	0.121920	-0.206740
O	-2.431949	1.478344	1.514980
O	4.683503	-2.825763	0.319673
O	2.209816	-3.066604	0.756313
N	-1.377233	0.202607	-0.130566
N	-3.452441	-0.194925	0.239664
N	-1.725879	-0.835989	-0.946686
N	3.311679	-0.787673	0.506194
C	-0.050565	0.649761	-0.078121
C	-2.409360	0.631228	0.663621
C	-2.967801	-1.058331	-0.724313
C	2.286937	0.113840	0.241726
C	0.948070	-0.261734	0.226367
C	0.268834	1.977043	-0.336917
C	2.584217	1.459658	-0.000958
C	1.591583	2.380843	-0.271499
C	-4.755938	-0.121102	0.774387
C	-3.771352	-2.092581	-1.415079
C	2.982198	-2.413152	-1.654246
H	0.664447	-1.277362	0.463369
H	4.242876	-0.406659	0.607446
H	1.852529	3.411719	-0.463357
H	-4.798826	0.668138	1.524726
H	-4.601509	-1.649592	-1.963959
H	-4.184372	-2.813796	-0.710906
H	-3.131844	-2.619163	-2.117889
H	2.017458	-1.951465	-1.855188
H	3.775252	-1.883137	-2.175602
H	2.957804	-3.453167	-1.975493

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	1.714965
Cl2	C19	1.729052
S3	N12	1.673639
S3	O8	1.445025
S3	O7	1.443977
S3	C23	1.786015
F4	C21	1.350024
F5	C21	1.349963
O6	C14	1.201219
N9	C13	1.400980
N9	C14	1.371034
N9	N11	1.366121
N10	C21	1.410845
N10	C15	1.381882
N10	C14	1.396527
N11	C15	1.281115
N12	C16	1.390239
N12	H25	1.011213
C13	C18	1.389485
C13	C17	1.385932
C15	C22	1.480718
C16	C17	1.390632
C16	C19	1.399463
C17	H24	1.080792
C18	C20	1.384557
C19	C20	1.380977
C20	H26	1.080559
C21	H27	1.089838
C22	H30	1.086371
C22	H28	1.089343
C22	H29	1.089310
C23	H32	1.087043
C23	H31	1.088235
C23	H33	1.088773

Total SCF energy

	Value	Units
Total Energy	-2388.31614388	Eh
Nuclear Repulsion	2513.47344866	Eh
Electronic Energy	-4901.78959254	Eh
One Electron Energy	-8285.91550054	Eh
Two Electron Energy	3384.12590800	Eh
Potential Energy	-4770.40034348	Eh
Kinetic Energy	2382.08419960	Eh
Virial Ratio	2.00261617
Dispersion correction	-0.018344802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32006	-4.67439	-0.35432
y	-16.87970	16.99486	0.11516
z	-8.02922	6.42026	-1.60896
μ [Debye]			4.19787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.31614388	Eh
Final Single Point Energy	-2388.33448868
Nuclear Repulsion	2513.47344866	Eh
Dispersion correction	-0.018344802	Eh

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