orbencarb_CONF16_water

Title:	orbencarb_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367199
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_CONF16_water
Cl	-0.743463	1.825927	-0.743911
S	0.290693	-1.192117	0.682345
O	1.741507	0.923260	1.349889
N	2.709114	-0.489063	-0.126935
C	3.917062	0.328922	-0.200670
C	2.676666	-1.681283	-0.963578
C	1.707583	-0.087701	0.666960
C	3.813008	1.419521	-1.250499
C	3.212210	-2.916295	-0.262636
C	-0.944536	-0.191561	1.568198
C	-2.159871	0.042849	0.726267
C	-2.176001	0.937375	-0.342537
C	-3.336838	-0.649426	1.000309
C	-3.314368	1.148368	-1.103436
C	-4.485163	-0.453980	0.248135
C	-4.473712	0.448212	-0.804629
H	4.130380	0.754909	0.778358
H	4.746497	-0.339838	-0.431789
H	1.664209	-1.851586	-1.331127
H	3.274655	-1.466622	-1.849905
H	3.622198	0.998976	-2.238756
H	3.010562	2.119459	-1.017349
H	4.745427	1.982143	-1.302428
H	2.607358	-3.182481	0.604515
H	3.207453	-3.764260	-0.947551
H	4.238822	-2.764568	0.073089
H	-0.465865	0.738239	1.874339
H	-1.218827	-0.731813	2.472708
H	-3.346259	-1.352126	1.824445
H	-3.297906	1.853887	-1.923127
H	-5.385477	-1.004173	0.485984
H	-5.363016	0.612708	-1.397969

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	1.732856
S2	C7	1.796538
S2	C10	1.819791
O3	C7	1.220486
N4	C7	1.339562
N4	C6	1.456850
N4	C5	1.460710
C5	H18	1.090238
C5	H17	1.088791
C5	C8	1.517358
C6	C9	1.517690
C6	H20	1.090525
C6	H19	1.090488
C8	H22	1.090042
C8	H23	1.090250
C8	H21	1.090834
C9	H26	1.090717
C9	H24	1.090253
C9	H25	1.090035
C10	C11	1.496942
C10	H28	1.088690
C10	H27	1.089668
C11	C12	1.393836
C11	C13	1.392693
C12	C14	1.385411
C13	H29	1.083086
C13	C15	1.386584
C14	C16	1.386933
C14	H30	1.081629
C15	H31	1.081596
C15	C16	1.386504
C16	H32	1.081653

Solvation input


CPCM Dielectric	-0.02552209Eh
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	-1455.38847432	Eh
Nuclear Repulsion	1361.28822754	Eh
Electronic Energy	-2816.67670186	Eh
One Electron Energy	-4702.24271404	Eh
Two Electron Energy	1885.56601218	Eh
Potential Energy	-2906.73478987	Eh
Kinetic Energy	1451.34631556	Eh
Virial Ratio	2.00278511
Dispersion correction	-0.014309743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.29384	-16.40407	-0.11023
y	-9.72146	8.32543	-1.39603
z	-3.18479	2.23324	-0.95155
μ [Debye]			4.30347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38847432	Eh
Final Single Point Energy	-1455.40278406
CPCM Dielectric	-0.02552209	Eh
Nuclear Repulsion	1361.28822754	Eh
Dispersion correction	-0.014309743	Eh

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