DIPy_MeCN_sp

Title:	DIPy_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292184
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H17N3
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

30
DIPy_MeCN_sp
C	-2.168956	-1.206732	1.872306
N	-1.306843	-1.057388	0.701166
C	-1.197879	-2.260718	-0.126022
C	-0.684047	0.060450	0.428996
N	-1.051859	1.267368	0.773639
C	-0.112580	2.375985	0.955393
C	-2.451196	1.616586	1.008718
N	0.528771	-0.048342	-0.330284
C	0.627497	0.621941	-1.499941
C	1.777027	0.529636	-2.239580
C	2.827373	-0.248256	-1.768680
C	2.699682	-0.925590	-0.562340
C	1.533415	-0.815388	0.148172
H	-1.963102	-2.188171	2.294158
H	-3.220727	-1.156018	1.598118
H	-1.936886	-0.457402	2.622129
H	-0.604021	-3.014121	0.388673
H	-0.768754	-2.049515	-1.100080
H	-2.203396	-2.647568	-0.278420
H	-0.347592	2.853574	1.904551
H	-0.236506	3.101671	0.153480
H	0.917360	2.036955	0.995999
H	-2.615088	2.595222	0.562017
H	-2.671920	1.674990	2.072456
H	-3.113290	0.906582	0.523949
H	-0.230532	1.200683	-1.812303
H	1.842008	1.063053	-3.175877
H	3.742180	-0.325452	-2.340048
H	3.499729	-1.533009	-0.166862
H	1.375089	-1.303778	1.099472

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.461886
C1	H15	1.088105
C1	H14	1.087914
C1	H16	1.085167
N2	C3	1.464280
N2	C4	1.308248
C3	H17	1.088666
C3	H19	1.088091
C3	H18	1.085147
C4	N8	1.435015
C4	N5	1.307943
N5	C6	1.464347
N5	C7	1.461287
C6	H21	1.088596
C6	H20	1.088220
C6	H22	1.085065
C7	H23	1.088178
C7	H24	1.087965
C7	H25	1.085115
N8	C9	1.351711
N8	C13	1.351514
C9	C10	1.370038
C9	H26	1.081076
C10	C11	1.389277
C10	H27	1.079541
C11	C12	1.389368
C11	H28	1.081338
C12	C13	1.370091
C12	H29	1.079554
C13	H30	1.081001

Solvation input


CPCM Dielectric	-0.27516642Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-551.81626218	Eh
Nuclear Repulsion	854.85988509	Eh
Electronic Energy	-1406.67614728	Eh
One Electron Energy	-2411.22069804	Eh
Two Electron Energy	1004.54455076	Eh
Potential Energy	-1102.85830310	Eh
Kinetic Energy	551.04204092	Eh
Virial Ratio	2.00140501
DLPNO-CCSD(T) CCSD Energy	-554.1480954	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-554.25409958
T1 diagnostic	0.012591514

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-8.01782	8.23686	0.21904
y	0.71174	-0.73317	-0.02143
z	5.01748	-5.15245	-0.13497
μ [Debye]			0.65624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-551.81626218	Eh
Final Single Point Energy	-554.25409958
CPCM Dielectric	-0.27516642	Eh
Nuclear Repulsion	854.85988509	Eh
DLPNO-CCSD(T) CCSD Energy	-554.1480954	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-554.25409958

Report data

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