esprocarb_CONF75_octanol

Title:	esprocarb_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368014
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF75_octanol
S	-0.496675	2.260295	-0.178727
O	0.427715	0.306554	-1.667443
N	1.602345	0.645192	0.239382
C	2.513419	-0.485803	-0.016724
C	1.783756	-1.843463	0.002083
C	3.387110	-0.274721	-1.250075
C	2.797724	-2.983891	-0.004300
C	0.857494	-1.973100	1.207379
C	1.853125	1.438672	1.434265
C	0.618179	0.911680	-0.629512
C	2.859995	2.552273	1.205576
C	-1.994935	1.660840	-1.025637
C	-2.489930	0.365444	-0.453211
C	-2.992632	0.312127	0.846419
C	-2.430511	-0.809951	-1.195852
C	-3.417318	-0.889478	1.392165
C	-2.850520	-2.016258	-0.648897
C	-3.341179	-2.060861	0.647485
H	3.182937	-0.483236	0.847624
H	1.179977	-1.932597	-0.904002
H	2.859605	-0.474023	-2.181672
H	3.765213	0.747926	-1.285441
H	4.254499	-0.933407	-1.213596
H	3.386762	-3.014301	-0.921516
H	3.492781	-2.908437	0.836396
H	2.288807	-3.945770	0.079115
H	0.070870	-1.216938	1.217266
H	0.363187	-2.946081	1.205691
H	1.410427	-1.889501	2.146960
H	0.913677	1.845218	1.808543
H	2.211693	0.763036	2.211050
H	2.518135	3.247440	0.437074
H	3.009726	3.118552	2.125540
H	3.829202	2.157751	0.897260
H	-1.816622	1.593124	-2.097498
H	-2.717432	2.463943	-0.867115
H	-3.046686	1.217991	1.439386
H	-2.052712	-0.785001	-2.209791
H	-3.805852	-0.913653	2.402478
H	-2.790482	-2.922070	-1.238974
H	-3.664537	-3.000819	1.076441

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.806895
S1	C12	1.822467
O2	C10	1.216452
N3	C9	1.456107
N3	C4	1.474719
N3	C10	1.339618
C4	C5	1.541429
C4	H19	1.093324
C4	C6	1.526121
C5	C7	1.526024
C5	H20	1.092467
C5	C8	1.525616
C6	H21	1.088970
C6	H22	1.090880
C6	H23	1.089753
C7	H24	1.090493
C7	H26	1.091405
C7	H25	1.093420
C8	H28	1.091345
C8	H27	1.091172
C8	H29	1.093406
C9	H30	1.089920
C9	C11	1.518616
C9	H31	1.090161
C11	H34	1.090903
C11	H33	1.090608
C11	H32	1.091202
C12	H35	1.088700
C12	H36	1.091836
C12	C13	1.500247
C13	C14	1.394486
C13	C15	1.391618
C14	H37	1.084030
C14	C16	1.386381
C15	H38	1.082325
C15	C17	1.389512
C16	H39	1.082717
C16	C18	1.390138
C17	H40	1.082724
C17	C18	1.386846
C18	H41	1.082629

Solvation input


CPCM Dielectric	-0.01948917Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.73463077	Eh
Nuclear Repulsion	1550.72851334	Eh
Electronic Energy	-2664.46314410	Eh
One Electron Energy	-4602.30078515	Eh
Two Electron Energy	1937.83764104	Eh
Potential Energy	-2223.38107553	Eh
Kinetic Energy	1109.64644476	Eh
Virial Ratio	2.00368422
Dispersion correction	-0.022481622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.85634	-17.18496	0.67138
y	-9.87174	9.86077	-0.01097
z	5.84386	-4.49259	1.35126
μ [Debye]			3.83533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73463077	Eh
Final Single Point Energy	-1113.75711239
CPCM Dielectric	-0.01948917	Eh
Nuclear Repulsion	1550.72851334	Eh
Dispersion correction	-0.022481622	Eh

Report data

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