tri-allate_CONF30_gas

Title:	tri-allate_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365706
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16Cl3NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tri-allate_CONF30_gas
Cl	-2.640574	1.917293	0.400914
Cl	-4.701788	-0.098787	-0.802440
Cl	-2.887696	-2.283260	-0.335969
S	0.284126	0.237560	-0.366123
O	1.624604	-0.384660	1.800209
N	2.933130	0.151442	0.023890
C	3.045953	0.590732	-1.366005
C	4.178118	-0.158771	0.744842
C	3.553216	-0.526021	-2.270876
C	3.873810	1.865485	-1.492905
C	4.278552	-1.623436	1.159060
C	4.443474	0.796465	1.902865
C	1.752264	-0.039616	0.648254
C	-0.972177	-0.161549	0.889292
C	-2.300326	0.233796	0.343328
C	-3.189611	-0.602375	-0.195205
H	2.044421	0.851304	-1.710023
H	4.969166	0.007653	0.011387
H	4.570820	-0.829617	-2.018966
H	2.909030	-1.402209	-2.201959
H	3.561417	-0.195888	-3.309978
H	3.478307	2.652297	-0.851239
H	3.841506	2.224101	-2.521795
H	4.923843	1.713301	-1.239497
H	4.079582	-2.282768	0.313527
H	5.290222	-1.831475	1.510072
H	3.587329	-1.873210	1.959618
H	3.726120	0.664809	2.709199
H	4.402952	1.834356	1.571470
H	5.441112	0.615961	2.305481
H	-0.759463	0.395824	1.799657
H	-0.936020	-1.222296	1.122770

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	C15	1.718501
Cl2	C16	1.705583
Cl3	C16	1.713576
S4	C13	1.805884
S4	C14	1.820344
O5	C13	1.209278
N6	C7	1.462024
N6	C13	1.349362
N6	C8	1.471733
C7	C9	1.524219
C7	H17	1.090556
C7	C10	1.525269
C8	H18	1.091517
C8	C11	1.525420
C8	C12	1.524437
C9	H21	1.090316
C9	H19	1.091397
C9	H20	1.089693
C10	H24	1.090846
C10	H23	1.090075
C10	H22	1.089601
C11	H26	1.090856
C11	H27	1.086770
C11	H25	1.090520
C12	H29	1.090267
C12	H30	1.090854
C12	H28	1.087246
C14	H32	1.086740
C14	C15	1.489414
C14	H31	1.088428
C15	C16	1.334177

Total SCF energy

	Value	Units
Total Energy	-2299.56496565	Eh
Nuclear Repulsion	1658.49170793	Eh
Electronic Energy	-3958.05667358	Eh
One Electron Energy	-6463.73313892	Eh
Two Electron Energy	2505.67646534	Eh
Potential Energy	-4594.14312232	Eh
Kinetic Energy	2294.57815667	Eh
Virial Ratio	2.00217330
Dispersion correction	-0.015827387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	65.72851	-64.49416	1.23435
y	2.10682	-2.01763	0.08919
z	0.68919	-1.30803	-0.61884
μ [Debye]			3.51699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56496565	Eh
Final Single Point Energy	-2299.58079303
Nuclear Repulsion	1658.49170793	Eh
Dispersion correction	-0.015827387	Eh

Report data

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