pyridate_CONF69_gas

Title:	pyridate_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375844
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF69_gas
Cl	-6.089203	-0.863002	0.483939
S	0.943325	-3.173233	-0.041735
O	-1.296344	-2.133667	-0.452131
O	-0.386869	-1.447320	1.492797
N	-2.992444	1.054778	-0.659052
N	-4.201513	0.734956	-0.278185
C	3.940349	0.415020	0.882009
C	3.565453	1.852398	1.215964
C	2.803540	-0.563131	1.150054
C	4.601003	2.870174	0.760415
C	3.248992	-2.014158	1.049223
C	4.225480	4.306914	1.098718
C	2.151790	-3.035867	1.308410
C	5.269285	5.316968	0.645452
C	-0.322623	-2.096108	0.498903
C	-2.270417	-1.178250	-0.386612
C	-2.021869	0.156019	-0.744421
C	-0.712518	0.658275	-1.204784
C	0.115982	-0.087289	-2.042689
C	-0.315158	1.941853	-0.830686
C	-3.531783	-1.533320	0.003521
C	1.325054	0.433806	-2.477543
C	0.890557	2.458771	-1.270530
C	1.719137	1.703738	-2.088986
C	-4.473158	-0.510623	0.022980
H	4.827627	0.128787	1.457768
H	4.230170	0.346416	-0.172300
H	3.412428	1.942939	2.296541
H	2.600729	2.086299	0.757207
H	1.996415	-0.361568	0.440690
H	2.385742	-0.383670	2.145297
H	4.743080	2.780148	-0.322763
H	5.572351	2.633943	1.208993
H	3.697696	-2.204031	0.069821
H	4.040271	-2.197302	1.783859
H	3.260196	4.545413	0.640307
H	4.072538	4.397324	2.178286
H	2.572818	-4.038212	1.396238
H	1.613064	-2.828721	2.233666
H	4.975810	6.337636	0.891382
H	5.423985	5.270127	-0.433866
H	6.232957	5.128532	1.121526
H	-0.182849	-1.065541	-2.391903
H	-0.960695	2.532626	-0.195630
H	-3.777079	-2.546685	0.288552
H	1.954619	-0.156673	-3.129501
H	1.187593	3.455195	-0.970133
H	2.665292	2.107876	-2.424574

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	C25	1.717049
S2	C13	1.817181
S2	C15	1.747888
O3	C16	1.365991
O3	C15	1.361620
O4	C15	1.188646
N5	C17	1.325546
N5	N6	1.307361
N6	C25	1.309946
C7	C8	1.522540
C7	H27	1.095568
C7	C9	1.523470
C7	H26	1.095760
C8	H29	1.093554
C8	H28	1.095108
C8	C10	1.521761
C9	C11	1.521208
C9	H31	1.094198
C9	H30	1.093287
C10	C12	1.523052
C10	H33	1.095693
C10	H32	1.096159
C11	C13	1.521486
C11	H34	1.093899
C11	H35	1.095150
C12	H37	1.094090
C12	H36	1.094895
C12	C14	1.521574
C13	H38	1.090722
C13	H39	1.090520
C14	H41	1.091354
C14	H40	1.090125
C14	H42	1.091246
C16	C21	1.367232
C16	C17	1.403594
C17	C18	1.476007
C18	C19	1.394404
C18	C20	1.394782
C19	C22	1.386540
C19	H43	1.080846
C20	H44	1.081215
C20	C23	1.383624
C21	H45	1.080889
C21	C25	1.390135
C22	H46	1.081696
C22	C24	1.385282
C23	H47	1.082280
C23	C24	1.387981
C24	H48	1.082200

Total SCF energy

	Value	Units
Total Energy	-1856.30981423	Eh
Nuclear Repulsion	2498.66916925	Eh
Electronic Energy	-4354.97898348	Eh
One Electron Energy	-7509.16879723	Eh
Two Electron Energy	3154.18981376	Eh
Potential Energy	-3706.96734450	Eh
Kinetic Energy	1850.65753028	Eh
Virial Ratio	2.00305420
Dispersion correction	-0.026936936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.70021	-69.02467	1.67553
y	27.56097	-28.71769	-1.15672
z	7.71895	-7.70373	0.01522
μ [Debye]			5.17532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30981423	Eh
Final Single Point Energy	-1856.33675116
Nuclear Repulsion	2498.66916925	Eh
Dispersion correction	-0.026936936	Eh

Report data

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