thenylchlor_CONF4_water

Title:	thenylchlor_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365761
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_CONF4_water
Cl	3.787579	-0.983018	-1.219084
S	-2.235728	-1.445232	2.000417
O	-2.405932	0.700496	-1.178573
O	1.546324	-3.065271	0.221598
N	0.588443	-1.040983	-0.123209
C	0.714614	0.374062	-0.259438
C	-0.739882	-1.615896	-0.376812
C	0.691362	1.185129	0.879551
C	0.795669	0.921449	-1.546416
C	-1.809893	-0.941250	0.409635
C	1.633598	-1.845618	0.153355
C	0.757395	2.566052	0.707805
C	0.862570	2.304740	-1.673961
C	0.622231	0.642745	2.276600
C	0.767031	0.074208	-2.782898
C	-2.544192	0.156853	0.045001
C	0.839765	3.123555	-0.555851
C	2.982907	-1.184911	0.370215
C	-3.430908	0.607041	1.066387
C	-3.357732	-0.172410	2.179501
C	-2.858599	2.031631	-1.360568
H	-0.696179	-2.677759	-0.145085
H	-0.966596	-1.545796	-1.442534
H	0.744436	3.206383	1.581671
H	0.933464	2.742411	-2.662325
H	-0.290376	0.976672	2.772999
H	0.640860	-0.442113	2.325800
H	1.460291	1.014438	2.868469
H	-0.258880	-0.061786	-3.132175
H	1.317164	0.557307	-3.589594
H	1.195328	-0.914747	-2.634893
H	0.890642	4.198623	-0.670797
H	2.940434	-0.208275	0.844458
H	3.603476	-1.845249	0.971133
H	-4.093452	1.456265	0.980464
H	-3.928360	-0.065305	3.089342
H	-2.417241	2.713823	-0.630098
H	-3.947473	2.102101	-1.303846
H	-2.544145	2.333408	-2.357063

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	1.792799
S2	C10	1.722185
S2	C20	1.706177
O3	C16	1.346030
O3	C21	1.417727
O4	C11	1.224674
N5	C7	1.469451
N5	C11	1.347692
N5	C6	1.427175
C6	C8	1.398451
C6	C9	1.400898
C7	H22	1.087732
C7	H23	1.091823
C7	C10	1.489486
C8	C12	1.393128
C8	C14	1.500235
C9	C13	1.390769
C9	C15	1.499175
C10	C16	1.370395
C11	C18	1.517958
C12	C17	1.383626
C12	H24	1.083436
C13	C17	1.386055
C13	H25	1.083257
C14	H27	1.086133
C14	H26	1.091224
C14	H28	1.091242
C15	H30	1.089399
C15	H31	1.087831
C15	H29	1.092237
C16	C19	1.425540
C17	H32	1.082392
C18	H34	1.087315
C18	H33	1.086521
C19	H35	1.080522
C19	C20	1.360853
C20	H36	1.079305
C21	H37	1.092597
C21	H39	1.087636
C21	H38	1.092625

Solvation input


CPCM Dielectric	-0.03253851Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1684.23052011	Eh
Nuclear Repulsion	2098.76423746	Eh
Electronic Energy	-3782.99475756	Eh
One Electron Energy	-6482.99489061	Eh
Two Electron Energy	2700.00013304	Eh
Potential Energy	-3363.45407546	Eh
Kinetic Energy	1679.22355535	Eh
Virial Ratio	2.00298171
Dispersion correction	-0.026783936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.23984	8.76403	-1.47580
y	15.03864	-12.03072	3.00791
z	-1.14138	1.69475	0.55337
μ [Debye]			8.63155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23052011	Eh
Final Single Point Energy	-1684.25730404
CPCM Dielectric	-0.03253851	Eh
Nuclear Repulsion	2098.76423746	Eh
Dispersion correction	-0.026783936	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License