fenoxasulfone_CONF17_gas

Title:	fenoxasulfone_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367844
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxasulfone_CONF17_gas
Cl	0.510095	-3.323408	1.158888
Cl	-3.070395	1.019351	-1.437276
S	2.580465	-0.333886	0.209740
O	1.711572	2.962440	-1.559726
O	3.966291	-0.607644	-0.117896
O	2.096437	-0.461517	1.572142
O	-3.895580	-0.856030	0.551796
N	1.922800	1.642446	-1.443043
C	1.837401	3.623360	-0.260195
C	2.269869	2.492675	0.693259
C	2.219827	1.343593	-0.250749
C	0.470465	4.180769	0.094186
C	2.887699	4.707894	-0.402106
C	1.535309	-1.299629	-0.914314
C	0.099365	-1.241087	-0.525417
C	-0.450895	-2.093965	0.423599
C	-0.745017	-0.288449	-1.091719
C	-2.068714	-0.183938	-0.723086
C	-1.782919	-2.009110	0.798333
C	-2.612560	-1.044143	0.237815
C	-4.543621	-1.719150	1.470247
C	-4.948036	-3.041646	0.848657
H	3.273318	2.633952	1.101968
H	1.590510	2.352974	1.535334
H	-0.277328	3.388395	0.151192
H	0.506496	4.680484	1.062971
H	0.138086	4.907905	-0.646846
H	3.851760	4.287738	-0.689790
H	2.597256	5.441324	-1.154485
H	3.017122	5.233029	0.544840
H	1.952114	-2.306974	-0.863032
H	1.716797	-0.909755	-1.916092
H	-0.353816	0.389070	-1.838887
H	-2.152979	-2.702721	1.539239
H	-5.429567	-1.169321	1.786145
H	-3.929156	-1.867736	2.364579
H	-5.500247	-3.634502	1.578286
H	-4.092819	-3.632729	0.522275
H	-5.595276	-2.881523	-0.012725

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	1.725016
Cl2	C18	1.720853
S3	C11	1.776526
S3	O5	1.450104
S3	O6	1.451452
S3	C14	1.813424
O4	C9	1.463362
O4	N8	1.341870
O7	C20	1.334208
O7	C21	1.417210
N8	C11	1.264556
C9	C12	1.518158
C9	C10	1.540958
C9	C13	1.516403
C10	H24	1.090933
C10	H23	1.092663
C10	C11	1.487967
C12	H26	1.090668
C12	H27	1.090106
C12	H25	1.091009
C13	H28	1.090278
C13	H29	1.090115
C13	H30	1.090515
C14	H32	1.090183
C14	H31	1.091375
C14	C15	1.488826
C15	C17	1.393269
C15	C16	1.389539
C16	C19	1.386331
C17	H33	1.081818
C17	C18	1.378037
C18	C20	1.399661
C19	H34	1.080270
C19	C20	1.390556
C21	C22	1.516219
C21	H36	1.095205
C21	H35	1.089497
C22	H37	1.090309
C22	H39	1.089283
C22	H38	1.089633

Total SCF energy

	Value	Units
Total Energy	-2218.01451047	Eh
Nuclear Repulsion	2408.75863804	Eh
Electronic Energy	-4626.77314851	Eh
One Electron Energy	-7838.94120158	Eh
Two Electron Energy	3212.16805306	Eh
Potential Energy	-4430.11717682	Eh
Kinetic Energy	2212.10266635	Eh
Virial Ratio	2.00267250
Dispersion correction	-0.022158724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.79879	3.36071	-1.43808
y	16.35973	-15.76948	0.59025
z	5.34778	-4.82188	0.52590
μ [Debye]			4.17121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01451047	Eh
Final Single Point Energy	-2218.03666919
Nuclear Repulsion	2408.75863804	Eh
Dispersion correction	-0.022158724	Eh

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