thenylchlor_CONF33_octanol

Title:	thenylchlor_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365781
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
thenylchlor_CONF33_octanol
Cl	2.223718	-1.882460	-2.047969
S	-2.067806	-2.345242	0.514309
O	-2.628576	1.450173	0.713205
O	0.974482	-2.544251	0.944159
N	0.747338	-0.318577	0.694217
C	1.185952	0.923869	0.149328
C	-0.422689	-0.313834	1.576969
C	2.083958	1.689594	0.907558
C	0.699330	1.369624	-1.080343
C	-1.697469	-0.709135	0.911164
C	1.382734	-1.489090	0.484623
C	2.504629	2.912478	0.404014
C	1.147910	2.605015	-1.551584
C	2.599333	1.186865	2.222379
C	-0.281336	0.598174	-1.912378
C	-2.717387	0.119751	0.524122
C	2.037434	3.369316	-0.821024
C	2.644827	-1.465745	-0.356833
C	-3.805842	-0.570833	-0.085843
C	-3.577720	-1.910297	-0.151269
C	-3.746957	2.238925	0.355964
H	-0.526745	0.696647	1.969904
H	-0.215607	-0.957311	2.432827
H	3.203813	3.511779	0.974300
H	0.785864	2.966595	-2.506942
H	3.162107	0.256916	2.109849
H	3.265616	1.917176	2.679593
H	1.792751	0.987919	2.930512
H	-1.243511	1.112807	-1.939363
H	0.066599	0.525115	-2.943159
H	-0.459314	-0.409819	-1.549147
H	2.372907	4.324275	-1.205402
H	3.161710	-0.510417	-0.370681
H	3.322347	-2.232954	0.011824
H	-4.707437	-0.105917	-0.458024
H	-4.231994	-2.662300	-0.566568
H	-3.966229	2.181434	-0.713584
H	-3.492474	3.268350	0.600189
H	-4.642350	1.959540	0.918110

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	1.791905
S2	C10	1.723801
S2	C20	1.706462
O3	C16	1.346723
O3	C21	1.414400
O4	C11	1.221150
N5	C6	1.425818
N5	C11	1.348243
N5	C7	1.465686
C6	C9	1.395561
C6	C8	1.402734
C7	H23	1.090614
C7	C10	1.491517
C7	H22	1.089173
C8	C12	1.387792
C8	C14	1.499034
C9	C13	1.396239
C9	C15	1.499708
C10	C16	1.370068
C11	C18	1.517060
C12	H24	1.083165
C12	C17	1.388413
C13	C17	1.381712
C13	H25	1.083756
C14	H28	1.091607
C14	H27	1.089189
C14	H26	1.092787
C15	H30	1.090370
C15	H29	1.091493
C15	H31	1.086123
C16	C19	1.426078
C17	H32	1.082698
C18	H33	1.086283
C18	H34	1.087911
C19	C20	1.360325
C19	H35	1.080527
C20	H36	1.079841
C21	H38	1.088174
C21	H39	1.093523
C21	H37	1.093306

Solvation input


CPCM Dielectric	-0.02856842Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1684.24283098	Eh
Nuclear Repulsion	2060.81559495	Eh
Electronic Energy	-3745.05842593	Eh
One Electron Energy	-6407.60803391	Eh
Two Electron Energy	2662.54960798	Eh
Potential Energy	-3363.46255673	Eh
Kinetic Energy	1679.21972575	Eh
Virial Ratio	2.00299133
Dispersion correction	-0.024114373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89326	4.42491	-0.46835
y	19.33393	-16.73788	2.59605
z	4.91983	-4.80891	0.11093
μ [Debye]			6.71109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.24283098	Eh
Final Single Point Energy	-1684.26694535
CPCM Dielectric	-0.02856842	Eh
Nuclear Repulsion	2060.81559495	Eh
Dispersion correction	-0.024114373	Eh

Report data

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