fenoxasulfone_CONF29_gas

Title:	fenoxasulfone_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367839
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_CONF29_gas
Cl	0.496110	-3.445597	-0.731666
Cl	-3.140913	1.127657	1.335949
S	2.522737	-0.308718	-0.275142
O	1.721021	3.196449	1.086384
O	1.982531	-0.580833	-1.594325
O	3.919158	-0.565656	0.023513
O	-3.970012	-1.048936	-0.317116
N	1.843657	1.859106	1.122502
C	2.075449	3.714396	-0.234968
C	2.439524	2.454888	-1.045057
C	2.226660	1.418770	0.000938
C	3.256663	4.649192	-0.055520
C	0.853197	4.425718	-0.785731
C	1.517523	-1.120362	0.997583
C	0.071247	-1.150408	0.644344
C	-0.481864	-2.150092	-0.146056
C	-0.785135	-0.148182	1.095168
C	-2.123344	-0.138030	0.767417
C	-1.828294	-2.161561	-0.475516
C	-2.670914	-1.149234	-0.030604
C	-4.623065	-2.065681	-1.057630
C	-4.960497	-3.281545	-0.216822
H	1.790960	2.289336	-1.907120
H	3.470429	2.460220	-1.405993
H	3.558849	5.062361	-1.018498
H	3.004330	5.481312	0.601957
H	4.113345	4.125932	0.370330
H	0.556647	5.255735	-0.144265
H	1.066414	4.827529	-1.776967
H	0.006204	3.744474	-0.873727
H	1.710995	-0.589501	1.929864
H	1.956729	-2.115969	1.080515
H	-0.390135	0.646055	1.714527
H	-2.200653	-2.968929	-1.088996
H	-4.038960	-2.340684	-1.942145
H	-5.538010	-1.597432	-1.419175
H	-5.582301	-3.002959	0.633156
H	-4.074767	-3.788244	0.165593
H	-5.517927	-3.999004	-0.819398

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	1.725603
Cl2	C18	1.720651
S3	O6	1.450932
S3	C11	1.774288
S3	O5	1.451245
S3	C14	1.813574
O4	C9	1.462826
O4	N8	1.343440
O7	C21	1.417254
O7	C20	1.334093
N8	C11	1.264315
C9	C10	1.541154
C9	C12	1.517007
C9	C13	1.517636
C10	H24	1.092277
C10	C11	1.487601
C10	H23	1.091419
C12	H27	1.090437
C12	H26	1.090125
C12	H25	1.090574
C13	H28	1.090114
C13	H29	1.090625
C13	H30	1.090520
C14	H31	1.090134
C14	H32	1.091335
C14	C15	1.489092
C15	C17	1.393230
C15	C16	1.389256
C16	C19	1.386200
C17	H33	1.081870
C17	C18	1.377798
C18	C20	1.399716
C19	H34	1.080209
C19	C20	1.390238
C21	H36	1.089539
C21	H35	1.095067
C21	C22	1.516293
C22	H38	1.089726
C22	H37	1.089364
C22	H39	1.090217

Total SCF energy

	Value	Units
Total Energy	-2218.01493113	Eh
Nuclear Repulsion	2393.66342748	Eh
Electronic Energy	-4611.67835861	Eh
One Electron Energy	-7808.84039242	Eh
Two Electron Energy	3197.16203381	Eh
Potential Energy	-4430.11657959	Eh
Kinetic Energy	2212.10164846	Eh
Virial Ratio	2.00267315
Dispersion correction	-0.021641318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36245	1.17532	-1.18713
y	15.68554	-15.15875	0.52678
z	-6.45469	5.98981	-0.46488
μ [Debye]			3.50629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01493113	Eh
Final Single Point Energy	-2218.03657245
Nuclear Repulsion	2393.66342748	Eh
Dispersion correction	-0.021641318	Eh

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