terbuthylazine_CONF3_water

Title:	terbuthylazine_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402622
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H16ClN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
terbuthylazine_CONF3_water
Cl	-3.408552	1.112465	-0.301933
N	1.390306	1.726909	-0.064741
N	0.622672	-0.436412	0.213314
N	-0.850579	1.382326	-0.160223
N	-0.245236	-2.516791	0.510309
N	-1.719613	-0.796336	0.092313
C	2.833245	1.487504	0.057325
C	3.491369	2.855896	-0.099826
C	3.187476	0.922583	1.431715
C	3.335625	0.561943	-1.049669
C	0.388933	0.850993	0.002213
C	-0.453754	-1.223746	0.258426
C	-1.237814	-3.567446	0.432215
C	-1.800647	0.495258	-0.100320
C	-1.215050	-4.300196	-0.898235
H	3.266480	3.297746	-1.072685
H	3.159245	3.550041	0.674665
H	4.573604	2.761143	-0.019317
H	2.823697	1.572801	2.228743
H	4.271627	0.850428	1.530597
H	2.774295	-0.072148	1.586072
H	4.422300	0.480288	-0.997222
H	2.922870	-0.441197	-0.961991
H	3.079825	0.954338	-2.035124
H	1.103641	2.679070	-0.233043
H	-1.048071	-4.268140	1.245562
H	-2.218442	-3.135605	0.613830
H	0.721274	-2.801993	0.557203
H	-1.445505	-3.628215	-1.725636
H	-0.237612	-4.746874	-1.085601
H	-1.953311	-5.102532	-0.898538

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	C14	1.734056
N2	C7	1.467749
N2	H25	1.008520
N2	C11	1.332088
N3	C11	1.325371
N3	C12	1.334400
N4	C11	1.358341
N4	C14	1.301195
N5	H28	1.008802
N5	C12	1.333750
N5	C13	1.447476
N6	C12	1.346355
N6	C14	1.308392
C7	C8	1.526539
C7	C9	1.527600
C7	C10	1.527902
C8	H16	1.091907
C8	H17	1.091778
C8	H18	1.089354
C9	H20	1.091040
C9	H21	1.088133
C9	H19	1.091042
C10	H23	1.088276
C10	H22	1.091000
C10	H24	1.091114
C13	C15	1.519058
C13	H26	1.090187
C13	H27	1.086785
C15	H29	1.090532
C15	H30	1.090877
C15	H31	1.090308

Solvation input


CPCM Dielectric	-0.02145683Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1086.69391312	Eh
Nuclear Repulsion	1136.32422400	Eh
Electronic Energy	-2223.01813712	Eh
One Electron Energy	-3741.72813609	Eh
Two Electron Energy	1518.70999897	Eh
Potential Energy	-2169.95400653	Eh
Kinetic Energy	1083.26009341	Eh
Virial Ratio	2.00316989
Dispersion correction	-0.012426222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.35718	-27.12092	2.23626
y	-9.00977	8.11460	-0.89517
z	0.00871	0.13189	0.14060
μ [Debye]			6.13304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.69391312	Eh
Final Single Point Energy	-1086.70633934
CPCM Dielectric	-0.02145683	Eh
Nuclear Repulsion	1136.324224	Eh
Dispersion correction	-0.012426222	Eh

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