orbencarb_CONF85_water

Title:	orbencarb_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367174
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_CONF85_water
Cl	-3.374633	-1.563175	-1.254395
S	0.800413	-1.016417	1.046416
O	1.180565	0.365787	-1.162751
N	2.880700	0.473602	0.336283
C	3.692968	1.279412	-0.573432
C	3.500923	-0.026238	1.558691
C	1.680596	0.056038	-0.093370
C	4.527899	0.465962	-1.548054
C	4.154878	-1.393504	1.438435
C	-0.757952	-1.193278	0.161652
C	-1.709128	-0.026976	0.236402
C	-2.954835	-0.118436	-0.385720
C	-1.427257	1.155735	0.911887
C	-3.885884	0.906116	-0.335783
C	-2.346256	2.193303	0.973648
C	-3.578197	2.070117	0.351552
H	3.037127	1.957658	-1.116605
H	4.338956	1.903974	0.043173
H	4.243578	0.711995	1.858487
H	2.759506	-0.030791	2.360608
H	5.282569	-0.129917	-1.036717
H	3.908535	-0.204048	-2.144601
H	5.046345	1.137713	-2.232787
H	4.994672	-1.381222	0.745624
H	4.534972	-1.696661	2.414320
H	3.451247	-2.156944	1.106887
H	-1.217730	-2.074627	0.614911
H	-0.545242	-1.460747	-0.873535
H	-0.475289	1.268148	1.414012
H	-4.843163	0.795379	-0.827064
H	-2.094206	3.098024	1.510356
H	-4.302130	2.872585	0.396819

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	1.737267
S2	C7	1.795548
S2	C10	1.800719
O3	C7	1.220472
N4	C7	1.341347
N4	C6	1.459040
N4	C5	1.461742
C5	H18	1.089761
C5	C8	1.519440
C5	H17	1.088661
C6	H19	1.089221
C6	C9	1.520373
C6	H20	1.092150
C8	H23	1.090365
C8	H22	1.090135
C8	H21	1.089066
C9	H26	1.089890
C9	H25	1.090288
C9	H24	1.088757
C10	H27	1.092527
C10	C11	1.506846
C10	H28	1.090136
C11	C12	1.395416
C11	C13	1.390876
C12	C14	1.385299
C13	H29	1.082132
C13	C15	1.387415
C14	H30	1.081667
C14	C16	1.386362
C15	H31	1.081714
C15	C16	1.385589
C16	H32	1.081704

Solvation input


CPCM Dielectric	-0.02541521Eh
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	-1455.38815773	Eh
Nuclear Repulsion	1334.02983206	Eh
Electronic Energy	-2789.41798979	Eh
One Electron Energy	-4647.46648464	Eh
Two Electron Energy	1858.04849484	Eh
Potential Energy	-2906.72689374	Eh
Kinetic Energy	1451.33873601	Eh
Virial Ratio	2.00279013
Dispersion correction	-0.014307243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.68848	-29.18120	1.50728
y	6.79986	-6.22254	0.57732
z	4.98318	-3.48861	1.49457
μ [Debye]			5.59133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38815773	Eh
Final Single Point Energy	-1455.40246498
CPCM Dielectric	-0.02541521	Eh
Nuclear Repulsion	1334.02983206	Eh
Dispersion correction	-0.014307243	Eh

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