sulcotrione_CONF7_water

Title:	sulcotrione_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376630
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClO5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
sulcotrione_CONF7_water
Cl	-0.395333	0.929771	-2.190963
S	4.349884	-0.049437	0.198660
O	-1.117060	1.377098	1.159429
O	-4.187314	-1.760179	-0.489811
O	-1.824327	-2.226274	-0.747115
O	4.989343	-1.225103	0.785331
O	4.835642	0.445138	-1.088934
C	-2.567452	-0.218586	0.210470
C	-4.640776	1.721628	0.368116
C	-3.418574	1.935852	1.242149
C	-5.055555	0.261566	0.402415
C	-2.258322	1.051027	0.875441
C	-3.937724	-0.646166	0.003246
C	-1.565530	-1.071617	-0.223620
C	-0.112165	-0.793934	-0.131150
C	2.607465	-0.377808	0.044582
C	0.522775	0.086187	-0.999784
C	0.641977	-1.494678	0.799740
C	1.885191	0.304946	-0.922132
C	2.007391	-1.286078	0.900891
C	4.417255	1.272599	1.375177
H	-5.461484	2.347107	0.717903
H	-4.425747	2.024975	-0.659486
H	-3.670642	1.707298	2.284879
H	-3.082282	2.973136	1.224105
H	-5.916830	0.060820	-0.235654
H	-5.346265	-0.017395	1.422699
H	0.156828	-2.196389	1.464956
H	2.362842	0.996474	-1.602921
H	2.576791	-1.828625	1.642626
H	3.971663	0.949004	2.313642
H	5.467897	1.521425	1.529169
H	3.885549	2.137718	0.984096
H	-2.849259	-2.314196	-0.748144

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	C17	1.724373
S2	O6	1.461260
S2	C16	1.779773
S2	O7	1.462349
S2	C21	1.771020
O3	C12	1.220430
O4	C13	1.243554
O5	C14	1.293930
O5	H34	1.028697
C8	C14	1.385620
C8	C13	1.450314
C8	C12	1.466174
C9	C11	1.518222
C9	H23	1.092805
C9	H22	1.089558
C9	C10	1.517763
C10	H25	1.090585
C10	H24	1.096841
C10	C12	1.504518
C11	C13	1.494276
C11	H27	1.096955
C11	H26	1.090516
C14	C15	1.482541
C15	C17	1.390067
C15	C18	1.387922
C16	C20	1.385030
C16	C19	1.386495
C17	C19	1.382050
C18	C20	1.384955
C18	H28	1.081795
C19	H29	1.081589
C20	H30	1.081085
C21	H33	1.088157
C21	H32	1.090631
C21	H31	1.088110

Solvation input


CPCM Dielectric	-0.04939440Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1775.96813826	Eh
Nuclear Repulsion	2005.89251011	Eh
Electronic Energy	-3781.86064837	Eh
One Electron Energy	-6425.28747447	Eh
Two Electron Energy	2643.42682611	Eh
Potential Energy	-3546.62234494	Eh
Kinetic Energy	1770.65420668	Eh
Virial Ratio	2.00300111
Dispersion correction	-0.018088460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.73186	8.58828	-3.14358
y	6.72918	-5.24925	1.47994
z	13.27765	-11.26884	2.00881
μ [Debye]			10.20133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.96813826	Eh
Final Single Point Energy	-1775.98622672
CPCM Dielectric	-0.0493944	Eh
Nuclear Repulsion	2005.89251011	Eh
Dispersion correction	-0.018088460	Eh

Report data

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