orbencarb_CONF23_water

Title:	orbencarb_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367196
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_CONF23_water
Cl	-0.602829	1.269599	-1.283979
S	0.340498	-0.947509	1.197684
O	1.867614	1.210566	1.194488
N	2.816359	-0.640325	0.301387
C	4.036144	0.102614	-0.009867
C	2.656809	-1.973362	-0.271687
C	1.804548	0.036939	0.868314
C	3.961453	0.930738	-1.281720
C	2.007196	-1.996443	-1.645045
C	-0.868000	0.342313	1.633086
C	-2.074595	0.251732	0.753104
C	-2.061103	0.644470	-0.584153
C	-3.270184	-0.246538	1.263761
C	-3.189262	0.555730	-1.383466
C	-4.408893	-0.345565	0.478645
C	-4.367516	0.057364	-0.847308
H	4.282391	0.740347	0.837990
H	4.840676	-0.627687	-0.086857
H	3.650960	-2.415885	-0.322446
H	2.100736	-2.605958	0.422362
H	3.145324	1.651278	-1.249232
H	4.890096	1.488158	-1.406365
H	3.831551	0.308100	-2.164923
H	1.030758	-1.512521	-1.637329
H	2.627017	-1.503958	-2.392646
H	1.865336	-3.029708	-1.962820
H	-0.370019	1.308566	1.556130
H	-1.152871	0.201794	2.674254
H	-3.301579	-0.559069	2.300220
H	-3.150814	0.873305	-2.416611
H	-5.324201	-0.735317	0.903156
H	-5.248560	-0.012380	-1.470910

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	1.734101
S2	C7	1.794733
S2	C10	1.820352
O3	C7	1.219741
N4	C7	1.343076
N4	C6	1.459746
N4	C5	1.461750
C5	H18	1.089284
C5	H17	1.089129
C5	C8	1.519532
C6	H19	1.089376
C6	H20	1.091375
C6	C9	1.519422
C8	H21	1.089174
C8	H22	1.090244
C8	H23	1.088393
C9	H25	1.088865
C9	H26	1.090294
C9	H24	1.089803
C10	H28	1.088544
C10	H27	1.089749
C10	C11	1.496143
C11	C12	1.393801
C11	C13	1.392292
C12	C14	1.385467
C13	H29	1.083009
C13	C15	1.386676
C14	H30	1.081536
C14	C16	1.387125
C15	H31	1.081621
C15	C16	1.386440
C16	H32	1.081657

Solvation input


CPCM Dielectric	-0.02475626Eh
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	-1455.38764956	Eh
Nuclear Repulsion	1377.33312910	Eh
Electronic Energy	-2832.72077867	Eh
One Electron Energy	-4734.26484422	Eh
Two Electron Energy	1901.54406556	Eh
Potential Energy	-2906.73995475	Eh
Kinetic Energy	1451.35230518	Eh
Virial Ratio	2.00278040
Dispersion correction	-0.015251582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.53338	-13.78159	-0.24821
y	-7.63479	6.11981	-1.51498
z	-4.17433	3.61107	-0.56325
μ [Debye]			4.15645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38764956	Eh
Final Single Point Energy	-1455.40290115
CPCM Dielectric	-0.02475626	Eh
Nuclear Repulsion	1377.3331291	Eh
Dispersion correction	-0.015251582	Eh

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