orbencarb_CONF24_water

Title:	orbencarb_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367195
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF24_water
Cl	-1.118547	-1.593623	-0.124548
S	0.691404	1.336403	0.197407
O	1.584861	-0.500213	1.877450
N	2.903836	-0.116558	0.078299
C	3.878003	-1.101850	0.544488
C	3.043959	0.405644	-1.277627
C	1.802843	0.073389	0.823042
C	3.545708	-2.537039	0.177291
C	2.276036	-0.368529	-2.335246
C	-0.752154	1.114462	1.283835
C	-1.994176	0.901350	0.477619
C	-2.257780	-0.288295	-0.199439
C	-2.940980	1.917749	0.380515
C	-3.416907	-0.469133	-0.936077
C	-4.105998	1.756088	-0.353660
C	-4.343941	0.559934	-1.012753
H	4.841752	-0.822266	0.120780
H	3.979342	-1.006169	1.624018
H	2.758956	1.459153	-1.295962
H	4.108135	0.395657	-1.509540
H	4.277458	-3.206818	0.630554
H	2.560676	-2.828254	0.539586
H	3.575473	-2.697805	-0.898918
H	2.401977	0.117229	-3.303181
H	2.638137	-1.391363	-2.428915
H	1.209255	-0.402575	-2.115524
H	-0.854366	2.006679	1.898897
H	-0.543475	0.278251	1.950438
H	-2.754516	2.851771	0.896025
H	-3.597179	-1.405770	-1.445984
H	-4.823894	2.563214	-0.410135
H	-5.249072	0.419839	-1.588101

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	C12	1.734169
S2	C10	1.820287
S2	C7	1.794971
O3	C7	1.219964
N4	C6	1.459748
N4	C7	1.342724
N4	C5	1.461894
C5	H17	1.089269
C5	H18	1.088490
C5	C8	1.518230
C6	H19	1.091533
C6	H20	1.089199
C6	C9	1.519081
C8	H22	1.089198
C8	H23	1.088558
C8	H21	1.090646
C9	H24	1.090284
C9	H25	1.089073
C9	H26	1.089706
C10	C11	1.496001
C10	H27	1.088485
C10	H28	1.089567
C11	C13	1.392456
C11	C12	1.393969
C12	C14	1.385248
C13	H29	1.083013
C13	C15	1.386512
C14	H30	1.081569
C14	C16	1.387173
C15	H31	1.081673
C15	C16	1.386292
C16	H32	1.081626

Solvation input


CPCM Dielectric	-0.02491348Eh
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	-1455.38767783	Eh
Nuclear Repulsion	1373.41595857	Eh
Electronic Energy	-2828.80363639	Eh
One Electron Energy	-4726.44165399	Eh
Two Electron Energy	1897.63801760	Eh
Potential Energy	-2906.74050130	Eh
Kinetic Energy	1451.35282348	Eh
Virial Ratio	2.00278006
Dispersion correction	-0.015075762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.15420	-15.00665	0.14754
y	-1.16992	1.89901	0.72910
z	-6.50677	5.06861	-1.43816
μ [Debye]			4.11555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38767783	Eh
Final Single Point Energy	-1455.40275359
CPCM Dielectric	-0.02491348	Eh
Nuclear Repulsion	1373.41595857	Eh
Dispersion correction	-0.015075762	Eh

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