thenylchlor_CONF37_gas

Title:	thenylchlor_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365796
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_CONF37_gas
Cl	2.943733	-1.161626	1.389505
S	-1.921162	-2.167780	1.193604
O	-2.817005	1.394376	0.064021
O	0.529987	-2.772668	-0.409691
N	0.385331	-0.557883	-0.788106
C	0.999741	0.719769	-0.915389
C	-1.050703	-0.684875	-1.042521
C	1.089214	1.578719	0.180094
C	1.479307	1.091965	-2.179217
C	-1.889666	-0.771703	0.187361
C	1.073678	-1.692101	-0.503201
C	1.710636	2.812995	-0.008119
C	2.083049	2.331600	-2.326318
C	0.526138	1.251035	1.531008
C	1.354283	0.161551	-3.350767
C	-2.712822	0.202416	0.686365
C	2.203863	3.187678	-1.241994
C	2.576314	-1.565290	-0.309992
C	-3.378555	-0.183815	1.884076
C	-3.034701	-1.445369	2.262030
C	-3.746957	2.315301	0.573621
H	-1.212699	-1.556842	-1.678381
H	-1.357386	0.192059	-1.611516
H	1.802868	3.487243	0.834721
H	2.462978	2.628749	-3.295730
H	0.269972	0.202417	1.648305
H	1.236896	1.510900	2.315172
H	-0.382300	1.830025	1.704875
H	1.892720	-0.775563	-3.196567
H	0.315938	-0.104633	-3.553665
H	1.755913	0.619480	-4.252778
H	2.682988	4.150226	-1.364200
H	3.025569	-2.532111	-0.522310
H	3.035607	-0.800830	-0.932768
H	-4.069484	0.433139	2.439284
H	-3.387011	-1.978333	3.130816
H	-4.766903	1.917840	0.572866
H	-3.714287	3.186337	-0.077277
H	-3.498228	2.635781	1.590591

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	1.785002
S2	C10	1.721205
S2	C20	1.703931
O3	C16	1.348679
O3	C21	1.404495
O4	C11	1.213247
N5	C7	1.463915
N5	C6	1.423410
N5	C11	1.356998
C6	C8	1.394949
C6	C9	1.402061
C7	H23	1.089414
C7	C10	1.491311
C7	H22	1.091278
C8	C14	1.499800
C8	C12	1.394642
C9	C13	1.386664
C9	C15	1.501276
C10	C16	1.369488
C11	C18	1.520304
C12	C17	1.380619
C12	H24	1.083280
C13	C17	1.386804
C13	H25	1.082776
C14	H27	1.089780
C14	H28	1.091201
C14	H26	1.085808
C15	H29	1.091730
C15	H31	1.088407
C15	H30	1.090955
C16	C19	1.423688
C17	H32	1.082125
C18	H33	1.087038
C18	H34	1.087750
C19	C20	1.361104
C19	H35	1.079940
C20	H36	1.078407
C21	H38	1.087860
C21	H37	1.094653
C21	H39	1.094898

Total SCF energy

	Value	Units
Total Energy	-1684.21842208	Eh
Nuclear Repulsion	2064.24160157	Eh
Electronic Energy	-3748.46002365	Eh
One Electron Energy	-6413.72592302	Eh
Two Electron Energy	2665.26589937	Eh
Potential Energy	-3363.49850024	Eh
Kinetic Energy	1679.28007815	Eh
Virial Ratio	2.00294075
Dispersion correction	-0.024043456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.54577	7.10468	-0.44109
y	16.36533	-14.74328	1.62205
z	-8.23876	7.79533	-0.44343
μ [Debye]			4.41880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21842208	Eh
Final Single Point Energy	-1684.24246554
Nuclear Repulsion	2064.24160157	Eh
Dispersion correction	-0.024043456	Eh

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